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1. Full Text Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
by Peterson, Kirk A and Puzzarini, Cristina
Theoretical chemistry accounts, ISSN 1432-881X, 10/2005, Volume 114, Issue 4, pp. 283 - 296
Theoretical and Computational Chemistry | Chemistry | Correlation | Physical Chemistry | Complete basis set | Consistent | Transition metal dimers | Inorganic Chemistry | Basis sets | Coupled cluster | Organic Chemistry | Physical Sciences | Chemistry, Physical | Science & Technology
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2. Full Text Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
by Prascher, Brian P and Prascher, Brian P and Woon, David E and Woon, David E and Peterson, Kirk A and Peterson, Kirk A and Dunning Jr, Thom H and Dunning Jr, Thom H and Wilson, Angela K and Wilson, Angela K
Theoretical chemistry accounts, ISSN 1432-881X, 1/2011, Volume 128, Issue 1, pp. 69 - 82
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Correlation consistent | Gaussian basis sets | Core-valence | Inorganic Chemistry | Alkali metal | Alkaline earth metal | Organic Chemistry | Physical Sciences | Chemistry, Physical | Science & Technology | Ionization | Analysis | Fluorides
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3. Full Text Gaussian basis sets for molecular applications
by Hill, J. Grant
International journal of quantum chemistry, ISSN 0020-7608, 01/2013, Volume 113, Issue 1, pp. 21 - 34
Cholesky decomposition | polarization consistent | density fitting | basis sets | correlation consistent | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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4. Full Text Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
by Bross, David H and Bross, David H and Peterson, Kirk A and Peterson, Kirk A
Theoretical chemistry accounts, ISSN 1432-881X, 2/2014, Volume 133, Issue 2, pp. 1 - 12
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Correlation consistent | Atomic/Molecular Structure and Spectra | Pseudopotentials | Inorganic Chemistry | Basis sets | Douglas–Kroll | Organic Chemistry | Douglas-kroll | Physical Sciences | Chemistry, Physical | Science & Technology | Thermodynamics | Ionization
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5. Full Text Polarized Gaussian basis sets from one-electron ions
by Lehtola, Susi
The Journal of chemical physics, ISSN 0021-9606, 04/2020, Volume 152, Issue 13, pp. 134108 - 134108
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | First principles | Accuracy | Electronic structure | Parameters | Periodic table | Self consistent fields | Electrons | Relativistic effects | Index Medicus
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6. Full Text Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets
by Laury, Marie L and Carlson, Matthew J and Wilson, Angela K
Journal of computational chemistry, ISSN 0192-8651, 11/2012, Volume 33, Issue 30, pp. 2380 - 2387
zero point energy | polarization consistent basis sets | vibrational frequency | scale factor | density functional theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Least-Squares Analysis | Quantum Theory | Vibration | Specific gravity | Analysis | Analytical chemistry | Thermodynamics | Entropy | Kinetics | Calibration | Density | Index Medicus
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