ai_operator_ra2m Module Reference

Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b] Ra is the position of center a. More...

Functions/Subroutines
subroutine, public	operator_ra2m (la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, m, rab, sab, dsab, calculate_forces)
	Calculation of the primitive two-center [a|(r-Ra)^(2m)|b] integrals over Cartesian Gaussian-type functions; operator is here (r-Ra)^(2m)

Detailed Description

Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b] Ra is the position of center a.

Literature

S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)

History

none

Parameters

• ax,ay,az : Angular momentum index numbers of orbital a.
• cx,cy,cz : Angular momentum index numbers of orbital c.
• coset : Cartesian orbital set pointer.
• dac : Distance between the atomic centers a and c.
• l{a,c} : Angular momentum quantum number of shell a or c.
• l{a,c}_max : Maximum angular momentum quantum number of shell a or c.
• l{a,c}_min : Minimum angular momentum quantum number of shell a or c.
• ncoset : Number of orbitals in a Cartesian orbital set.
• npgf{a,c} : Degree of contraction of shell a or c.
• rac : Distance vector between the atomic centers a and c.
• rac2 : Square of the distance between the atomic centers a and c.
• zet{a,c} : Exponents of the Gaussian-type functions a or c.
• zetp : Reciprocal of the sum of the exponents of orbital a and b.
• zetw : Reciprocal of the sum of the exponents of orbital a and c.

Author

Dorothea Golze (08.2016)

Function/Subroutine Documentation

operator_ra2m()

subroutine, public ai_operator_ra2m::operator_ra2m	(	integer, intent(in)	la_max,
		integer, intent(in)	la_min,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	m,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :), intent(inout)	sab,
		real(kind=dp), dimension(:, :, :), intent(inout)	dsab,
		logical, intent(in)	calculate_forces
	)

Calculation of the primitive two-center [a|(r-Ra)^(2m)|b] integrals over Cartesian Gaussian-type functions; operator is here (r-Ra)^(2m)

Parameters

la_max	...
la_min	...
npgfa	...
zeta	...
lb_max	...
lb_min	...
npgfb	...
zetb	...
m	exponent in (r-Ra)^(2m) operator
rab	...
sab	...
dsab	...
calculate_forces	...

Definition at line 72 of file ai_operator_ra2m.F.

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