An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
出版年份 2013 全文链接
标题
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 8, Pages 084110
出版商
AIP Publishing
发表日期
2013-08-29
DOI
10.1063/1.4819125
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。- Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies
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- Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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- On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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- Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons
- (2010) David Feller et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
- (2009) Kazim E. Yousaf et al. CHEMICAL PHYSICS LETTERS
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- (2009) Nathan J. DeYonker et al. MOLECULAR PHYSICS
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- (2008) Ericka C. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized auxiliary basis sets for explicitly correlated methods
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- 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
- Explicitly correlated RMP2 for high-spin open-shell reference states
- (2008) Gerald Knizia 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
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