Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
出版年份 2013 全文链接
标题
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
作者
关键词
Basis sets, Douglas–Kroll, Correlation consistent, Pseudopotentials
出版物
THEORETICAL CHEMISTRY ACCOUNTS
Volume 133, Issue 2, Pages -
出版商
Springer Nature
发表日期
2013-12-16
DOI
10.1007/s00214-013-1434-9
参考文献
相关参考文献
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- (2013) David H. Bross et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations
- (2013) G. A. Ceolin et al. THEORETICAL CHEMISTRY ACCOUNTS
- Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms
- (2013) Takeshi Noro et al. THEORETICAL CHEMISTRY ACCOUNTS
- Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations
- (2012) C.T. Campos et al. MOLECULAR PHYSICS
- Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
- (2012) Takeshi Noro et al. THEORETICAL CHEMISTRY ACCOUNTS
- Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
- (2012) Kirk A. Peterson et al. THEORETICAL CHEMISTRY ACCOUNTS
- Relativistic Pseudopotentials: Their Development and Scope of Applications
- (2011) Michael Dolg et al. CHEMICAL REVIEWS
- The Pseudopotential Approximation in Electronic Structure Theory
- (2011) Peter Schwerdtfeger CHEMPHYSCHEM
- Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Snn cluster (n ⩽ 20)
- (2011) Peter Schwerdtfeger 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
- Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
- (2011) Wanyi Jiang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
- (2010) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties
- (2010) C.L. Barros et al. MOLECULAR PHYSICS
- High level coupled cluster determination of the structure, frequencies, and heat of formation of water
- (2009) David Feller et al. JOURNAL OF CHEMICAL PHYSICS
- Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
- (2009) Detlev Figgen et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of Gaussian4 Theory for Transition Metal Thermochemistry
- (2009) Nicholas J. Mayhall et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Energy-Consistent Pseudopotentials for the 5d Elements—Benchmark Calculations for Oxides, Nitrides, and Pt2†
- (2009) Benjamin Spohn et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate Thermochemistry for Transition Metal Oxide Clusters
- (2009) Shenggang Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
- (2008) David Feller et al. JOURNAL OF CHEMICAL PHYSICS
- Quantitative quantum chemistry
- (2008) Trygve Helgaker et al. MOLECULAR PHYSICS
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