4.4 Article

Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

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。
Article Chemistry, Physical

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

Dominic A. Sirianni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Miroslav Melichercik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Robert Sedlak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Review Chemistry, Multidisciplinary

Software News and Update MOLCAS 7: The Next Generation

Francesco Aquilante et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Chemistry, Physical

Improved interaction energy benchmarks for dimers of biological relevance

Rafal Podeszwa et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Michal Pitonak et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions

Rafal Podeszwa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Optimized virtual orbitals for correlated calculations:: an alternative approach

P Neogrády et al.

MOLECULAR PHYSICS (2005)

Article Chemistry, Multidisciplinary

Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory

AG Taube et al.

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2005)

Article Chemistry, Physical

Reduced scaling in electronic structure calculations using Cholesky decompositions

H Koch et al.

JOURNAL OF CHEMICAL PHYSICS (2003)