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。Efficient distance-including integral screening in linear-scaling Moller-Plesset perturbation theory
Simon A. Maurer et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Attractive electron-electron interactions within robust local fitting approximations
Patrick Merlot et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Q-Chem: an engine for innovation
Anna I. Krylov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds
Simon A. Maurer et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
Robert Izsak et al.
MOLECULAR PHYSICS (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Hybrid Density Functional Calculations of Nuclear Magnetic Shieldings Using Slater-Type Orbitals and the Zeroth-Order Regular Approximation
Mykhaylo Krykunov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Hartree-Fock exchange computed using the atomic resolution of the identity approximation
Alex Sodt et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Variational and robust density fitting of four-center two-electron integrals in local metrics
Simen Reine et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Automatically generated Coulomb fitting basis sets: Design and accuracy for systems containing H to Kr
Rui Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear scaling density fitting
Alex Sodt et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals
DS Lambrecht et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Auxiliary basis expansions for large-scale electronic structure calculations
Y Jung et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Density functional calculations, using Slater basis sets, with exact exchange
MA Watson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A black-box self-consistent field convergence algorithm:: One step closer
KN Kudin et al.
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)
Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry
BI Dunlap
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
