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NASA NTRS1995

Liquid crystal point diffraction interferometer

A new instrument, the liquid crystal point diffraction-interferometer (LCPDI), has been developed for the measurement of phase objects. This instrument maintains the compact, robust design of Linnik's point diffraction interferometer (PDI) and adds to it phase stepping capability for quantitative interferogram analysis. The result is a compact, simple to align, environmentally insensitive interferometer capable of accurately measuring optical wavefronts with very high data density and with automated data reduction. This dissertation describes the theory of both the PDI and liquid crystal phase control. The design considerations for the LCPDI are presented, including manufacturing considerations. The operation and performance of the LCPDI are discussed, including sections regarding alignment, calibration, and amplitude modulation effects. The LCPDI is then demonstrated using two phase objects: defocus difference wavefront, and a temperature distribution across a heated chamber filled with silicone oil. The measured results are compared to theoretical or independently measured results and show excellent agreement. A computer simulation of the LCPDI was performed to verify the source of observed periodic phase measurement error. The error stems from intensity variations caused by dye molecules rotating within the liquid crystal layer. Methods are discussed for reducing this error. Algorithms are presented which reduce this error; they are also useful for any phase-stepping interferometer that has unwanted intensity fluctuations, such as those caused by unregulated lasers.

Mercer, Carolyn R.↗

NASA NTRS1996

Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

Abdi, Frank↗

NASA NTRS2005

Generating Mosaics of Astronomical Images

"Montage" is the name of a service of the National Virtual Observatory (NVO), and of software being developed to implement the service via the World Wide Web. Montage generates science-grade custom mosaics of astronomical images on demand from input files that comply with the Flexible Image Transport System (FITS) standard and contain image data registered on projections that comply with the World Coordinate System (WCS) standards. "Science-grade" in this context signifies that terrestrial and instrumental features are removed from images in a way that can be described quantitatively. "Custom" refers to user-specified parameters of projection, coordinates, size, rotation, and spatial sampling. The greatest value of Montage is expected to lie in its ability to analyze images at multiple wavelengths, delivering them on a common projection, coordinate system, and spatial sampling, and thereby enabling further analysis as though they were part of a single, multi-wavelength image. Montage will be deployed as a computation-intensive service through existing astronomy portals and other Web sites. It will be integrated into the emerging NVO architecture and will be executed on the TeraGrid. The Montage software will also be portable and publicly available.

Bergou, Attila↗

DOE OSTI2011

The fast neutron fluence and the activation detector activity calculations using the effective source method and the adjoint function

This paper describes the application of effective source in forward calculations and the adjoint method to the solution of fast neutron fluence and activation detector activities in the reactor pressure vessel (RPV) and RPV cavity of a VVER-440 reactor. Its objective is the demonstration of both methods on a practical task. The effective source method applies the Boltzmann transport operator to time integrated source data in order to obtain neutron fluence and detector activities. By weighting the source data by time dependent decay of the detector activity, the result of the calculation is the detector activity. Alternatively, if the weighting is uniform with respect to time, the result is the fluence. The approach works because of the inherent linearity of radiation transport in non-multiplying time-invariant media. Integrated in this way, the source data are referred to as the effective source. The effective source in the forward calculations method thereby enables the analyst to replace numerous intensive transport calculations with a single transport calculation in which the time dependence and magnitude of the source are correctly represented. In this work, the effective source method has been expanded slightly in the following way: neutron source data were performed with few group method calculation using the active core calculation code MOBY-DICK. The follow-up neutron transport calculation was performed using the neutron transport code TORT to perform multigroup calculations. For comparison, an alternative method of calculation has been used based upon adjoint functions of the Boltzmann transport equation. Calculation of the three-dimensional (3-D) adjoint function for each required computational outcome has been obtained using the deterministic code TORT and the cross section library BGL440. Adjoint functions appropriate to the required fast neutron flux density and neutron reaction rates have been calculated for several significant points within the RPV and RPV cavity of the VVER-440 reacto rand located axially at the position of maximum power and at the position of the weld. Both of these methods (the effective source and the adjoint function) are briefly described in the present paper. The paper also describes their application to the solution of fast neutron fluence and detectors activities for the VVER-440 reactor. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2011

High Precision Thermal, Structural and Optical Analysis of an External Occulter Using a Common Model and the General Purpose Multi-Physics Analysis Tool Cielo

The efficient simulation of multidisciplinary thermo-opto-mechanical effects in precision deployable systems has for years been limited by numerical toolsets that do not necessarily share the same finite element basis, level of mesh discretization, data formats, or compute platforms. Cielo, a general purpose integrated modeling tool funded by the Jet Propulsion Laboratory and the Exoplanet Exploration Program, addresses shortcomings in the current state of the art via features that enable the use of a single, common model for thermal, structural and optical aberration analysis, producing results of greater accuracy, without the need for results interpolation or mapping. This paper will highlight some of these advances, and will demonstrate them within the context of detailed external occulter analyses, focusing on in-plane deformations of the petal edges for both steady-state and transient conditions, with subsequent optical performance metrics including intensity distributions at the pupil and image plane.

integrated modeling↗

DOE OSTI2024

Automated Assembly Progress Monitoring in Modular Construction Factories Using Computer Vision-Based Instance Segmentation

Modular construction has recently gained interest as a transformative construction method. In this method, a large portion of the construction is performed inside factories, where processes are fast-paced and interdependent; therefore, any deviation from the schedule can delay the production. Such deviations are frequent in modular factories due to the labor-intensive nature of the tasks. This propagation of delays can be mitigated by continuously monitoring each process; however, current manual monitoring methods are laborious, and recently proposed contact sensor-based methods are intrusive to the work. In addition, recent computer vision-based monitoring methods inside factories are limited to detection algorithms that fail to provide the pixel-level accuracy required for assembly progress monitoring in highly occluded factory scenes, and they require a large number of manual annotations. Therefore, this paper proposes a method to monitor the installation of subassemblies in modular construction factories using mask R-CNN instance segmentation and improves the data efficiency of the model using a copy-paste augmentation method. This method was validated on the CCTV videos captured from a modular construction factory in the US, resulting in a 9% mAP improvement in segmentation.

computer vision↗

DOE OSTI2011

Earth System Grid Center for Enabling Technologies (ESG-CET): A Data Infrastructure for Data-Intensive Climate Research

For the Earth System Grid Federation (ESGF), the ESG-CET team has led international development and delivered a production environment for managing and accessing ultrascale climate data. This production environment includes multiple national and international climate projects (e.g., Couple Model Intercomparison Project, Community Earth System Model), ocean model data (such as the Parallel Ocean Program), observation data (Carbon Dioxide Information and Analysis Center, Atmospheric Infrared Sounder, and so forth), and analysis and visualization tools, all of which serve a diverse community of users. These data holdings and services are distributed across multiple ESG-CET sites (such as LANL, LBNL, LLNL, NCAR, and ORNL) as well as at unfunded partners sites such as the Australian National University National Computational Infrastructure, the British Atmospheric Data Centre, the National Oceanic and Atmospheric Administration Geophysical Fluid Dynamics Laboratory, the Max Planck Institute for Meteorology, the German Climate Computing Centre, and the National Aeronautics and Space Administration Jet Propulsion Laboratory. More recently, ESG-CET has been extending services beyond data-file access and delivery to develop more detailed information products (scientific graphics, animations, etc.), secure binary data-access services (based upon the OPeNDAP protocol), and server-side analysis capabilities. These will allow users to request data subsets transformed through commonly used analysis and intercomparison procedures. As we transition from development activities to production and operations, the ESG-CET team is tasked with making data available to all users seeking to understand, process, extract value from, visualize, and/or communicate it to others. This ongoing effort, though daunting in scope and complexity, will greatly magnify the value of numerical climate model outputs and climate observations for future national and international climate-assessment reports. Continued ESGF progress will result in a production ultrascale data system for empowering scientists who attempt new and exciting data exchanges that could ultimately lead to breakthrough climate-science discoveries.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Inversion of dynamical Bragg intensities to complex structure factors by iterated projections. For Ultramic. 2020. ("Pico" Festschrift, May 2021)

We discuss a method for recovering complex structure factors from many simultaneously excited Bragg beam intensities is described. The method is applied to simulated transmission electron diffraction data over a wide range of crystal thickness and beam energies. The method is based on iterated projections between structure and scattering matrices, which are related by a matrix unitary transformation, exponential, which we invert. The algorithm removes multiple-scattering perturbations from diffraction data and might be extended to other fields, including X-ray and neutron diffraction and cryo-electron microscopy. Because coherent multiple scattering involves interference between Bragg beams, the method also solves the phase problem. Unlike dynamical inversion from electron microscope images or ptychography data, the method, which starts with Bragg beam intensities, provides complex structure factors unaffected by focusing errors or resolution limitations imposed by lenses. We provide inversions from simulated data with 441 simultaneously excited Bragg beams over a range of thickness and beam energy. We discuss the retrieval of chirality information from enantiomorphs, the efficient incorporation of symmetry information using the irreducible representation of the group of structure matrices, and the effect of HOLZ lines to provide three-dimensional information.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on ~30 m range gates, stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, below range, ran out of signal, cloud-topped). Cloud Base Height (Haar-gradient detection): 15 min estimates of cloud-base height (m) with a cloud-detection quality flag (0–3: none, low, moderate, high). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (2.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution, with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗

NASA NTRS2004

A Probability Model of Decompression Sickness at 4.3 Psia after Exercise Prebreathe

Exercise PB can reduce the risk of decompression sickness on ascent to 4.3 psia when performed at the proper intensity and duration. Data are from seven tests. PB times ranged from 90 to 150 min. High intensity, short duration dual-cycle ergometry was done during the PB. This was done alone, or combined with intermittent low intensity exercise or periods of rest for the remaining PB. Nonambulating men and women performed light exercise from a semi-recumbent position at 4.3 psia for four hrs. The Research Model with age tested the probability that DCS increases with advancing age. The NASA Model with gender hypothesized that the probability of DCS increases if gender is female. Accounting for exercise and rest during PB with a variable half-time compartment for computed tissue N2 pressure advances our probability modeling of hypobaric DCS. Both models show that a small increase in exercise intensity during PB reduces the risk of DCS, and a larger increase in exercise intensity dramatically reduces risk. These models support the hypothesis that aerobic fitness is an important consideration for the risk of hypobaric DCS when exercise is performed during the PB.

Conkin, Johnny↗

DOE OSTI2017

SCinet Architecture: Featured at the International Conference for High Performance Computing,Networking, Storage and Analysis 2016

SCinet is the purpose-built network that operates during the International Conference for High Performance Computing,Networking, Storage and Analysis (Super Computing or SC). Created each year for the conference, SCinet brings to life a high-capacity network that supports applications and experiments that are a hallmark of the SC conference. The network links the convention center to research and commercial networks around the world. This resource serves as a platform for exhibitors to demonstrate the advanced computing resources of their home institutions and elsewhere by supporting a wide variety of applications. Volunteers from academia, government and industry work together to design and deliver the SCinet infrastructure. Industry vendors and carriers donate millions of dollars in equipment and services needed to build and support the local and wide area networks. Planning begins more than a year in advance of each SC conference and culminates in a high intensity installation in the days leading up to the conference. The SCinet architecture for SC16 illustrates a dramatic increase in participation from the vendor community, particularly those that focus on network equipment. Software-Defined Networking (SDN) and Data Center Networking (DCN) are present in nearly all aspects of the design.

Lyonnais, Marc↗

DOE OSTI2023

ASC Data Science Infrastructure Project June 2023 [Slides]

Data Science Infrastructure (DSI) Project offers a standardized but flexible way of storing data and associated metadata to support AI/ML and data intensive scientific workflows: Establish requirements via use case interviews; Develop DSI framework to support flexible, secure, and accessible data stores tailored to researcher needs; Augment existing institutional frameworks for code management, performance testing and file indexing via automated DSI interfaces; Deploy DSI framework to support key use cases in collaboration with domain scientists.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

PREDICTING CORONAL MASS EJECTIONS USING MACHINE LEARNING METHODS

Of all the activity observed on the Sun, two of the most energetic events are flares and coronal mass ejections (CMEs). Usually, solar active regions that produce large flares will also produce a CME, but this is not always true. Despite advances in numerical modeling, it is still unclear which circumstances will produce a CME. Therefore, it is worthwhile to empirically determine which features distinguish flares associated with CMEs from flares that are not. At this time, no extensive study has used physically meaningful features of active regions to distinguish between these two populations. As such, we attempt to do so by using features derived from (1) photospheric vector magnetic field data taken by the Solar Dynamics Observatory ’s Helioseismic and Magnetic Imager instrument and (2) X-ray flux data from the Geostationary Operational Environmental Satellite’s X-ray Flux instrument. We build a catalog of active regions that either produced both a flare and a CME (the positive class) or simply a flare (the negative class). We then use machine-learning algorithms to (1) determine which features distinguish these two populations, and (2) forecast whether an active region that produces an M- or X-class flare will also produce a CME. We compute the True Skill Statistic, a forecast verification metric, and find that it is a relatively high value of ∼0.8 ± 0.2. We conclude that a combination of six parameters, which are all intensive in nature, will capture most of the relevant information contained in the photospheric magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

VUV shock layer radiation in an arc-jet wind tunnel experiment

Measurements were made of the radiating gas cap of a blunt body in a NASA-Ames 20 MW arc-jet wind tunnel. The test gas was air. Spectra of the flux incident on a small aperture centered at the stagnation region were obtained. A helium-cooled, magnesium fluoride window transmitted the flux into an evacuated collimating system that focused the aperture onto the entrance slit of a spectrometer. Data were obtained with films and by photomultipliers. The spectral ranges covered were the vacuum ultraviolet, VUV, (120 nm to 200 nm) and the ultraviolet to near infrared (200 nm to 900 nm) with resolutions from 0.05 nm to 0.5 nm. This paper presents the preliminary VUV results from the experiment. Results from the 200 nm to 900 nm spectral range have been presented elsewhere. Representative spectral records from 120 nm to 200 nm are shown. The intense atomic oxygen and nitrogen lines which are of concern to hypersonic flight are measured. Carbon lines are are also seen. These results will be used to help develop and validate aerothermodynamic computational models of arc-jet wind tunnel performance and help to assess the importance of VUV heating to entering spacecraft.

Craig, Roger A.↗

NASA NTRS2007

White-light Interferometry using a Channeled Spectrum: II. Calibration Methods, Numerical and Experimental Results

In the companion paper, [Appl. Opt. 46, 5853 (2007)] a highly accurate white light interference model was developed from just a few key parameters characterized in terms of various moments of the source and instrument transmission function. We develop and implement the end-to-end process of calibrating these moment parameters together with the differential dispersion of the instrument and applying them to the algorithms developed in the companion paper. The calibration procedure developed herein is based on first obtaining the standard monochromatic parameters at the pixel level: wavenumber, phase, intensity, and visibility parameters via a nonlinear least-squares procedure that exploits the structure of the model. The pixel level parameters are then combined to obtain the required 'global' moment and dispersion parameters. The process is applied to both simulated scenarios of astrometric observations and to data from the microarcsecond metrology testbed (MAM), an interferometer testbed that has played a prominent role in the development of this technology.

phase correction↗

DOE OSTI2019

Comparative Analysis of Intra-arterial Cone-Beam Versus Conventional Computed Tomography During Hepatic Arteriography for Transarterial Chemoembolization Planning

Purpose: To compare the imaging characteristics of intra-arterial cone-beam computed tomography during hepatic arteriography (CBCTHA) versus intra-arterial computed tomography during hepatic arteriography (CTHA) for intraprocedural transarterial chemoembolization (TACE) planning. Materials and Methods: This single-institution retrospective study included 144 patients (96 men, mean age 67.9 years; 48 women, mean age 62.3 years) who underwent 181 TACE sessions between January 2015 and July 2017. Intraprocedural CBCTHA (111 procedures) or CTHA (70 procedures) was performed for TACE planning. Reformatted maximum intensity projection CBCTHA and CTHA images were reviewed by two radiologists and classified using an ordinal scoring system (for tumor identification, tumor feeder vessel identification, and streaking artifact) and a binary scoring system (for the presence of breathing motion artifact and field of view encompassing the entire liver). Data were analyzed using an F test and a z-score test. Results: There were no significant differences in demographic and tumor characteristics between the CBCTHA and CTHA patient cohorts. CTHA was superior to CBCTHA for tumor identification (P < .0001), tumor feeder vessel identification (P < .05), streaking artifact (P < .0001), and field of view encompassing the entire liver (P < .0001). There was a trend toward a lower frequency of breathing motion artifact with CTHA than with CBCTHA (1.4% vs. 10%; P = .057). Conclusion: CTHA provides improved clinical relevant imaging information compared to CBCTHA for intraprocedural TACE planning. Level of Evidence: Level III, retrospective comparative study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2013

Dosimetric influences of rotational setup errors on head and neck carcinoma intensity-modulated radiation therapy treatments

The purpose of this work is to investigate the dosimetric influence of the residual rotational setup errors on head and neck carcinoma (HNC) intensity-modulated radiation therapy (IMRT) with routine 3 translational setup corrections and the adequacy of this routine correction. A total of 66 kV cone beam computed tomography (CBCT) image sets were acquired on the first day of treatment and weekly thereafter for 10 patients with HNC and were registered with the corresponding planning CT images, using 2 3-dimensional (3D) rigid registration methods. Method 1 determines the translational setup errors only, and method 2 determines 6-degree (6D) setup errors, i.e., both rotational and translational setup errors. The 6D setup errors determined by method 2 were simulated in the treatment planning system and were then corrected using the corresponding translational data determined by method 1. For each patient, dose distributions for 6 to 7 fractions with various setup uncertainties were generated, and a plan sum was created to determine the total dose distribution through an entire course and was compared with the original treatment plan. The average rotational setup errors were 0.7°± 1.0°, 0.1°±1.9°, and 0.3°±0.7° around left-right (LR), anterior-posterior (AP), and superior-inferior (SI) axes, respectively. With translational corrections determined by method 1 alone, the dose deviation could be large from fraction to fraction. For a certain fraction, the decrease in prescription dose coverage (V{sub p}) and the dose that covers 95% of target volume (D{sub 95}) could be up to 15.8% and 13.2% for planning target volume (PTV), and the decrease in V{sub p} and the dose that covers 98% of target volume (D{sub 98}) could be up to 9.8% and 5.5% for the clinical target volume (CTV). However, for the entire treatment course, for PTV, the plan sum showed that the average V{sub p} was decreased by 4.2% and D{sub 95} was decreased by 1.2 Gy for the first phase of IMRT with a prescription dose of 50 Gy. For CTV, the plan sum showed that the average V{sub p} was decreased by 0.8% and D{sub 98}, relative to prescription dose, was not decreased. Among these 10 patients, the plan sum showed that the dose to 1-cm{sup 3} spinal cord (D{sub 1cm{sup 3}}) increased no more than 1 Gy for 7 patients and more than 2 Gy for 2 patients. The average increase in D{sub 1cm{sup 3}} was 1.2 Gy. The study shows that, with translational setup error correction, the overall CTV V{sub p} has a minor decrease with a 5-mm margin from CTV to PTV. For the spinal cord, a noticeable dose increase was observed for some patients. So to decide whether the routine clinical translational setup error correction is adequate for this HNC IMRT technique, the dosimetric influence of rotational setup errors should be evaluated carefully from case to case when organs at risk are in close proximity to the target.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2025

Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N 5 ) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N 2 + , and CO + radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.

Hamiltonians↗