Detalhe da pesquisa
1.
Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38530010
2.
Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods.
J Chem Phys
; 158(2): 024110, 2023 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36641408
3.
Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections.
J Chem Phys
; 154(16): 164114, 2021 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33940810
4.
The MRCC program system: Accurate quantum chemistry from water to proteins.
J Chem Phys
; 152(7): 074107, 2020 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32087669
5.
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications.
J Chem Theory Comput
; 19(22): 8166-8188, 2023 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37921429
6.
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications.
J Chem Theory Comput
; 17(5): 2886-2905, 2021 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33819030