[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 …
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 …
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 …
The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
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 …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
AI Krylov - Annu. Rev. Phys. Chem., 2008 - annualreviews.org
The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-
structure tool that allows one to describe a variety of multiconfigurational wave functions …
structure tool that allows one to describe a variety of multiconfigurational wave functions …
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
M Schreiber, MR Silva-Junior, S Sauer… - The Journal of chemical …, 2008 - pubs.aip.org
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most
important classes of chromophores including polyenes and other unsaturated aliphatic …
important classes of chromophores including polyenes and other unsaturated aliphatic …
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 …