Detalles de la búsqueda
1.
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening.
J Chem Phys
; 157(18): 184802, 2022 Nov 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-36379804
2.
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
J Chem Phys
; 154(2): 024115, 2021 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-33445891
3.
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.
J Chem Phys
; 155(16): 164102, 2021 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-34717349
4.
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian.
J Chem Phys
; 154(5): 054108, 2021 Feb 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-33557565
5.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
J Chem Phys
; 155(8): 084801, 2021 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-34470363
6.
General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions.
J Chem Phys
; 151(3): 034106, 2019 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-31325926
7.
Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients.
J Chem Phys
; 150(1): 014106, 2019 Jan 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-30621414
8.
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks.
J Chem Phys
; 151(1): 014110, 2019 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31272185
9.
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states.
J Comput Chem
; 39(26): 2173-2182, 2018 Oct 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-30368836
10.
Efficient Method for Calculating Effective Core Potential Integrals.
J Phys Chem A
; 122(11): 3066-3075, 2018 Mar 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-29465999
11.
Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.
J Chem Phys
; 146(23): 234107, 2017 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28641431
12.
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.
J Chem Phys
; 146(4): 044111, 2017 01 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28147535
13.
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.
J Comput Chem
; 37(12): 1059-67, 2016 May 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-26804120
14.
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.
J Chem Phys
; 143(6): 064102, 2015 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26277122
15.
Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.
J Chem Phys
; 141(2): 024102, 2014 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-25027994
16.
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.
J Comput Chem
; 34(26): 2293-2309, 2013 Oct 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-24159628
17.
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples.
J Chem Phys
; 138(12): 124106, 2013 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-23556708
18.
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.
J Chem Phys
; 139(13): 134105, 2013 Oct 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24116550
19.
M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.
Mol Phys
; 121(9-10)2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37470065
20.
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.
J Chem Theory Comput
; 18(12): 7336-7349, 2022 Dec 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36459992