Molpro: a general‐purpose quantum chemistry program package
HJ Werner, PJ Knowles, G Knizia… - Wiley …, 2012 - Wiley Online Library
Abstract Molpro (available at http://www. molpro. net) is a general‐purpose quantum
chemical program. The original focus was on high‐accuracy wave function calculations for …
chemical program. The original focus was on high‐accuracy wave function calculations for …
Advances in methods and algorithms in a modern quantum chemistry program package
Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …
into program packages to enable them to become routinely used by the broader chemical …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
General atomic and molecular electronic structure system
MW Schmidt, KK Baldridge, JA Boatz… - Journal of …, 1993 - Wiley Online Library
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical
systems containing atoms through radon can be treated with wave functions ranging from …
systems containing atoms through radon can be treated with wave functions ranging from …
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies …
A new, noniterative triples correction to the coupled‐cluster singles and doubles (CCSD),
method, for general single determinant reference functions is proposed and investigated …
method, for general single determinant reference functions is proposed and investigated …
Coupled cluster theory for high spin, open shell reference wave functions
PJ Knowles, C Hampel, HJ Werner - The Journal of chemical physics, 1993 - pubs.aip.org
The coupled cluster method restricted to single and double excitations (CCSD) is
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …
An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer III - Reviews in computational …, 2007 - books.google.com
Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
Multireference perturbation theory for large restricted and selected active space reference wave functions
P Celani, HJ Werner - The Journal of Chemical Physics, 2000 - pubs.aip.org
A multireference second-order perturbation theory (MRPT2) has been developed which
allows the use of reference wave functions with large active spaces and arbitrary …
allows the use of reference wave functions with large active spaces and arbitrary …
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
MJO Deegan, PJ Knowles - Chemical physics letters, 1994 - Elsevier
The application of the coupled cluster method restricted to single and double excitations
(CCSD) to a non-Hartree-Fock determinantal reference wavefunction is examined, with …
(CCSD) to a non-Hartree-Fock determinantal reference wavefunction is examined, with …