scholarly journals eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

2020 ◽  
Vol 152 (18) ◽  
pp. 184103 ◽  
Author(s):  
Sarai D. Folkestad ◽  
Eirik F. Kjønstad ◽  
Rolf H. Myhre ◽  
Josefine H. Andersen ◽  
Alice Balbi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Open Source ◽  
Multilevel Methods ◽  
Coupled Cluster ◽  
Structure Program

Psi4: an open-source ab initio electronic structure program

2011 ◽  
Vol 2 (4) ◽  
pp. 556-565 ◽  
Author(s):  
Justin M. Turney ◽  
Andrew C. Simmonett ◽  
Robert M. Parrish ◽  
Edward G. Hohenstein ◽  
Francesco A. Evangelista ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Open Source ◽  
Structure Program ◽  
Ab Initio Electronic Structure

scholarly journals Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

2017 ◽  
Vol 13 (7) ◽  
pp. 3185-3197 ◽  
Author(s):  
Robert M. Parrish ◽  
Lori A. Burns ◽  
Daniel G. A. Smith ◽  
Andrew C. Simmonett ◽  
A. Eugene DePrince ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Open Source ◽  
Structure Program

Implementation of an electronic structure program system on the CYBER 205

1985 ◽  
Vol 6 (3) ◽  
pp. 200-208 ◽  
Author(s):  
Reinhart Ahlrichs ◽  
Hans-Joachim Böhm ◽  
Claus Ehrhardt ◽  
Peter Scharf ◽  
Heinz Schiffer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Program System ◽  
Structure Program

scholarly journals Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

2020 ◽  
Author(s):  
Dakota Folmsbee ◽  
Geoffrey Hutchison
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Density Functional ◽  
Large Scale ◽  
Single Point ◽  
Semiempirical Method ◽  
Coupled Cluster ◽  
Scale Evaluation ◽  
Machine Learning Methods ◽  
Electronic Structure Methods

We have performed a large-scale evaluation of current computational methods, including conventional small-molecule force fields, semiempirical, density functional, ab initio electronic structure methods, and current machine learning (ML) techniques to evaluate relative single-point energies. Using up to 10 local minima geometries across ~700 molecules, each optimized by B3LYP-D3BJ with single-point DLPNO-CCSD(T) triple-zeta energies, we consider over 6,500 single points to compare the correlation between different methods for both relative energies and ordered rankings of minima. We find promise from current ML methods and recommend methods at each tier of the accuracy-time tradeoff, particularly the recent GFN2 semiempirical method, the B97-3c density functional approximation, and RI-MP2 for accurate conformer energies. The ANI family of ML methods shows promise, particularly the ANI-1ccx variant trained in part on coupled-cluster energies. Multiple methods suggest continued improvements should be expected in both performance and accuracy.

scholarly journals Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

2020 ◽  
Author(s):  
Dakota Folmsbee ◽  
Geoffrey Hutchison
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Density Functional ◽  
Large Scale ◽  
Single Point ◽  
Semiempirical Method ◽  
Coupled Cluster ◽  
Scale Evaluation ◽  
Machine Learning Methods ◽  
Electronic Structure Methods

We have performed a large-scale evaluation of current computational methods, including conventional small-molecule force fields, semiempirical, density functional, ab initio electronic structure methods, and current machine learning (ML) techniques to evaluate relative single-point energies. Using up to 10 local minima geometries across ~700 molecules, each optimized by B3LYP-D3BJ with single-point DLPNO-CCSD(T) triple-zeta energies, we consider over 6,500 single points to compare the correlation between different methods for both relative energies and ordered rankings of minima. We find promise from current ML methods and recommend methods at each tier of the accuracy-time tradeoff, particularly the recent GFN2 semiempirical method, the B97-3c density functional approximation, and RI-MP2 for accurate conformer energies. The ANI family of ML methods shows promise, particularly the ANI-1ccx variant trained in part on coupled-cluster energies. Multiple methods suggest continued improvements should be expected in both performance and accuracy.

scholarly journals Relativistic Fock space coupled-cluster study of bismuth electronic structure to extract the Bi nuclear quadrupole moment

2021 ◽  
Vol 104 (3) ◽  
Author(s):  
L. V. Skripnikov ◽  
A. V. Oleynichenko ◽  
A. V. Zaitsevskii ◽  
D. E. Maison ◽  
A. E. Barzakh
Keyword(s):  
Electronic Structure ◽  
Quadrupole Moment ◽  
Fock Space ◽  
Coupled Cluster ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole
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