Tag Ab Initio Quantum Chemistry Methods

11 documents
Computational Chemistry

Computational Chemistry

introduction to the computational methods such as Ab-initio and HF
correlationconsistentcomposite.pdf

correlationconsistentcomposite.pdf

An alternative to the Gaussian-n G1, G2, and G3 composite methods of computing molecular energies is proposed and is named the “correlation consistent…
Ex Posicion

Ex Posicion

THEO CHEM Journal of Molecular Structure (Theochem) 365 (1996) 9-12 Estimating molecular collision diameters using computational methods Arthur M. Halpern *, Eric…
7_IndustrialChallenges_QC.pdf

7_IndustrialChallenges_QC.pdf

INDUSTRIAL CHALLENGES FOR QUANTUM CHEMISTRY ANSGAR SCHÄFER BASF Aktiengesellschaft Scientific Computing ZDP/C - C13 67056 Ludwigshafen Germany E-mail:…
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