scholarly journals Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density‐fitted methods

2021 ◽  
Author(s):  
Uğur Bozkaya
Keyword(s):  
Molecular Integrals

scholarly journals Molecular Integrals Evaluated over Contracted Gaussian Functions

2005 ◽  
Vol 4 (4) ◽  
pp. 165-174 ◽  
Author(s):  
Hiroaki HONDA ◽  
Shigeru OBARA
Keyword(s):  
Gaussian Functions ◽  
Molecular Integrals

Molecular integrals with Slater basis. I. General approach

1989 ◽  
Vol 91 (7) ◽  
pp. 4204-4212 ◽  
Author(s):  
J. Fernández Rico ◽  
R. López ◽  
G. Ramírez
Keyword(s):  
Molecular Integrals ◽  
Slater Basis

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn–Sham potential basis sets

2013 ◽  
Vol 91 (9) ◽  
pp. 907-915 ◽  
Author(s):  
Anguang Hu ◽  
Brett I. Dunlap
Keyword(s):  
Angular Momentum ◽  
Basis Function ◽  
Basis Sets ◽  
Factors Associated ◽  
Orbital Basis ◽  
Type Integral ◽  
Molecular Integrals ◽  
Potential Basis ◽  
Atom Position ◽  
Gaussian Orbital

Three-center integrals over Gaussian orbital and Kohn–Sham (KS) basis sets are reviewed. An orbital basis function carries angular momentum about its atomic center. That angular momentum is created by solid harmonic differentiation with respect to the center of an s-type basis function. That differentiation can be brought outside any purely s-type integral, even nonlocal pseudopotential integrals. Thus the angular factors associated with angular momentum and differentiation with respect to atom position can be pulled outside loops over orbital and KS Gaussian exponents.

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