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Note on the generation of Gaussian bases for pseudopotential calculations
(John Wiley & Sons IncNew York, 1996)
Electronic excitation of H-2 by positron impact
(American Physical SocCollege PkEUA, 2006)
Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study
(Elsevier B.V., 2014)
Fully relativistic prolapse-free Gaussian basis sets: The actinides and (81)Tl-(88)Ra
(American Institute of Physics (AIP), 2014)
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
W1cep Theory For Computational Thermochemistry
(ELSEVIER SCIENCE BVAMSTERDAM, 2015)
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides
(John Wiley & Sons IncNew YorkEUA, 2000)
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...