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。Fully variational incremental CASSCF
Duy-Khoi Dang et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
GW100: A Slater-Type Orbital Perspective
Arno Forster et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
Arno Forster et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration Interaction
Kurt R. Brorsen
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Double hybrid DFT calculations with Slater type orbitals
Arno Forster et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Stefan Seritan et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Low-Order Scaling G0W0 by Pair Atomic Density Fitting
Arno Forster et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Evaluation of full valence correlation energies and gradients
Paul M. Zimmerman et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals
Michel Caffarel
JOURNAL OF CHEMICAL PHYSICS (2019)
Exact exchange-correlation potentials from ground-state electron densities
Bikash Kanungo et al.
NATURE COMMUNICATIONS (2019)
Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
Alan D. Chien et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Fast semistochastic heat-bath configuration interaction
Junhao Li et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Strong correlation in incremental full configuration interaction
Paul M. Zimmerman
JOURNAL OF CHEMICAL PHYSICS (2017)
Incremental full configuration interaction
Paul M. Zimmerman
JOURNAL OF CHEMICAL PHYSICS (2017)
Cheap and Near Exact CASSCF with Large Active Spaces
James E. T. Smith et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Singlet-Triplet Gaps through Incremental Full Configuration Interaction
Paul M. Zimmerman
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
Adam A. Holmes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Libcint: An efficient general integral library for Gaussian basis functions
Qiming Sun
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Quantum Monte Carlo and Related Approaches
Brian M. Austin et al.
CHEMICAL REVIEWS (2012)
An orbital-invariant internally contracted multireference coupled cluster approach
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)
Nathan Luehr et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
The complete active space SCF method in a fock-matrix-based super-CI formulation
Björn O. Roos
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Perturbative triples corrections in state-specific multireference coupled cluster theory
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Cusps and Derivatives for Wave-Functions Expanded in Slater Orbitals: A Density Study
Peter Reinhardt et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Excited states of methylene from quantum Monte Carlo
Paul M. Zimmerman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Ivan S. Ufimtsev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
Robert A. Distasio et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences
PW Ayers et al.
MOLECULAR PHYSICS (2005)
Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets
MA Watson et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Choice of atomic orbitals to evaluate sensitive properties of molecules: an example of NMR chemical shifts
PE Hoggan
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Density functional calculations, using Slater basis sets, with exact exchange
MA Watson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
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)
Quantum Monte Carlo method using phase-free random walks with slater determinants
SW Zhang et al.
PHYSICAL REVIEW LETTERS (2003)
Density functional generalized gradient calculations using Slater basis sets
AJ Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2002)