File ints.h

↰ Parent directory (gbasis)

Evaluation of integrals of Gaussian basis functions.

Definition (gbasis/ints.h)

• Program Listing for File ints.h

Detailed Description

The implementation of the two-index operators in this module are based on the paper “Gaussian-Expansion Methods for Molecular Integrals”, H. Taketa, S. Huzinga, K. O-ohata, Journal of the Physical Society of Japan, vol. 21, p. 2313, y. 1966. Be aware that there are some misprints in the paper:

• eq. 2.18: CP_x should be p_x, i.e. change of sign.
• list of expressions at the bottom of p. 2319: case l_1+l_2=2, G_1 = -f_1*p - f_2/(2*gamma)

The implementation of the (multipole) moment integrals in this module are based on the paper “Efficient recursive computation of molecular integrals

over Cartesian Gaussian functions”, S. Obara, A. Saika, Journal of Chemical Physics, vol. 84, p. 3963, y. 1986.

Includes

• calc.h (File calc.h)
• iter_pow.h (File iter_pow.h)
• libint2.h

Included By

• File gbasis.h
• File gbw.h

Classes

• Struct libint_arg_t
• Class GB2AttractionIntegral
• Class GB2ErfAttractionIntegral
• Class GB2GaussAttractionIntegral
• Class GB2Integral
• Class GB2KineticIntegral
• Class GB2MomentIntegral
• Class GB2NuclearAttractionIntegral
• Class GB2OverlapIntegral
• Class GB4DeltaIntegralLibInt
• Class GB4DIntegralLibInt
• Class GB4ElectronRepulsionIntegralLibInt
• Class GB4ErfIntegralLibInt
• Class GB4GaussIntegralLibInt
• Class GB4Integral
• Class GB4IntegralLibInt
• Class GB4IntraDensIntegralLibInt
• Class GB4RAlphaIntegralLibInt