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Topic: Molecular Integrals

Molecular Integrals

A new mixed self-consistent field procedure
A. Alvarez-Ibarra, A.M. Köster
Mol. Phys. 113, 3128-3140 (2015)
Double asymptotic expansion of three-center electronic repulsion integrals
A. Alvarez-Ibarra, A.M. Köster
J. Chem. Phys. 139, 024102 (2013)
Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations
A. Alvarez-Ibarra, A.M. Köster, R. Zhang, D.R. Salahub
J. Chem. Theor. Comp. 8, 4232-4238 (2012)
Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods
A.M. Köster
J. Chem. Phys. 118, 9943-9951 (2003)
Efficient recursive computation of molecular integrals for density functional methods
A.M. Köster
J. Chem. Phys. 104, 4114-4124 (1996)

Last Update: 2nd May 2018