标题
Atomic orbital basis sets
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 3, Issue 3, Pages 273-295
出版商
Wiley
发表日期
2012-10-25
DOI
10.1002/wcms.1123
参考文献
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。- Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr
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- Gaussian Expansions of Orbitals
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- Relativistic Pseudopotentials: Their Development and Scope of Applications
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- Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision
- (2011) Florian A. Bischoff et al. JOURNAL OF CHEMICAL PHYSICS
- On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
- (2011) David Feller et al. JOURNAL OF CHEMICAL PHYSICS
- MP2/CBS atomic and molecular benchmarks for H through Ar
- (2010) Ericka C. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Describing Anions by Density Functional Theory: Fractional Electron Affinity
- (2010) Frank Jensen Journal of Chemical Theory and Computation
- Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg
- (2010) J. Grant Hill et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties
- (2009) G.G. Camiletti et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties
- (2009) S.F. Machado et al. MOLECULAR PHYSICS
- The CCSD(T) complete basis set limit for Ne revisited
- (2008) Ericka C. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies
- (2008) Shijun Zhong et al. JOURNAL OF CHEMICAL PHYSICS
- Basis set limit Hartree–Fock and density functional theory response property evaluation by multiresolution multiwavelet basis
- (2008) Hideo Sekino et al. JOURNAL OF CHEMICAL PHYSICS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
- (2008) David Feller et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties
- (2008) G. G. Camiletti et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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