[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
[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 …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state …
JF Stanton, RJ Bartlett - The Journal of chemical physics, 1993 - pubs.aip.org
A comprehensive overview of the equation of motion coupled‐cluster (EOM‐CC) method
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
Single-reference ab initio methods for the calculation of excited states of large molecules
Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig, F Weigend - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new implementation of the approximate coupled cluster singles and doubles method CC2
is reported, which is suitable for large scale integral-direct calculations. It employs the …
is reported, which is suitable for large scale integral-direct calculations. It employs the …