相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。A multistate local coupled cluster CC2 response method based on the Laplace transform
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
On the use of the Laplace transform in local correlation methods
Danylo Kats et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory
Joerg Kussmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Local CC2 electronic excitation energies for large molecules with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Analytic second derivatives for general coupled-cluster and configuration-interaction models
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Fast Hartree-Fock theory using local density fitting approximations
R Polly et al.
MOLECULAR PHYSICS (2004)
Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear scaling method
C Ochsenfeld et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations
HJ Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Schutz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Low-order scaling local electron correlation methods.: V.: Connected triples beyond (T):: Linear scaling local CCSDT-1b
M Schütz
JOURNAL OF CHEMICAL PHYSICS (2002)
Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model:: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3
J Gauss
JOURNAL OF CHEMICAL PHYSICS (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Low-order scaling local electron correlation methods.: III.: Linear scaling local perturbative triples correction (T)
M Schütz
JOURNAL OF CHEMICAL PHYSICS (2000)
An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives
C Ochsenfeld
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
J Gauss et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)