Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
Gaussian basis sets for molecular applications
JG Hill - International Journal of Quantum Chemistry, 2013 - Wiley Online Library
The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …
quality of the results, especially for correlated ab initio methods. This article provides an …
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
For molecules containing second row atoms, unacceptable errors have been found in
extrapolating dissociation energies calculated with the standard correlation consistent basis …
extrapolating dissociation energies calculated with the standard correlation consistent basis …
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
KA Peterson, TB Adler, HJ Werner - The Journal of chemical physics, 2008 - pubs.aip.org
Correlation consistent basis sets have been optimized for use with explicitly correlated F12
methods. The new sets, denoted cc-pV n ZF 12 (n= D, T, Q), are similar in size and …
methods. The new sets, denoted cc-pV n ZF 12 (n= D, T, Q), are similar in size and …
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
F Weigend, F Furche, R Ahlrichs - The Journal of chemical physics, 2003 - pubs.aip.org
The use of Gaussian basis functions GTOs, Gauss-type orbitals in molecular electronic
structure calculations requires a contraction to CGTOs contracted GTOs since this greatly …
structure calculations requires a contraction to CGTOs contracted GTOs since this greatly …
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
BP Prascher, DE Woon, KA Peterson… - Theoretical Chemistry …, 2011 - Springer
Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …
Optimized auxiliary basis sets for explicitly correlated methods
KE Yousaf, KA Peterson - The Journal of chemical physics, 2008 - pubs.aip.org
Auxiliary basis sets for use in explicitly correlated MP2-F12 and CCSD-F12 methods, in
which three-and four-electron integrals are approximated as products of two-electron …
which three-and four-electron integrals are approximated as products of two-electron …
A road map for the calculation of molecular binding energies
TH Dunning - The Journal of Physical Chemistry A, 2000 - ACS Publications
During the past decade dramatic progress has been made in calculating the binding
energies of molecules. This is the result of two advances reported in 1989: an accurate …
energies of molecules. This is the result of two advances reported in 1989: an accurate …
Polarization consistent basis sets. III. The importance of diffuse functions
F Jensen - The Journal of chemical physics, 2002 - pubs.aip.org
A sequence of diffuse functions to be used in connections with the previously defined
polarization consistent basis sets are proposed based on energetic criteria and results for …
polarization consistent basis sets are proposed based on energetic criteria and results for …
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
Correlation consistent basis sets have been optimized for accurately describing core-core
and core-valence correlation effects with explicitly correlated F12 methods. The new sets …
and core-valence correlation effects with explicitly correlated F12 methods. The new sets …