dftd3_gcp Module

calculates the s-type overlap integral over 1s, 2s and 3s slater functions added support for 3s functions ovl = overlap integral za = slater exponent atom A zb = slater exponent atom B R = distance between atom A and B Inspired by mopac7.0

A(x) auxiliary integrals * Quantenchemie - Ein Lehrgang Vol 5 * p. 570 eq. 11.4.14 *

B(x) auxiliary integrals * Quantenchemie - Ein Lehrgang Vol 5 * p. 570 eq. 11.4.14b *


Uses


Subroutines

public subroutine get_geometric_counterpoise(mol, param, cutoff, energy, gradient, sigma, partition)

Geometric counterpoise correction

Arguments

Type IntentOptional Attributes Name
class(structure_type), intent(in) :: mol

Molecular structure data
type(gcp_param), intent(in) :: param

Geometric counterpoise parameters
type(realspace_cutoff), intent(in) :: cutoff

Realspace cutoffs
real(kind=wp), intent(inout) :: energy

Counter-poise energy
real(kind=wp), intent(inout), optional :: gradient(:,:)

Counter-poise gradient
real(kind=wp), intent(inout), optional :: sigma(:,:)

Counter-poise virial
type(work_partition), intent(in), optional :: partition

Work partition of the atom pairs, absent selects the complete work

public subroutine get_geometric_counterpoise_hessian(mol, param, cutoff, hessian, partition)

Analytical second derivatives of the geometric counterpoise correction with respect to the Cartesian coordinates

Arguments

Type IntentOptional Attributes Name
class(structure_type), intent(in) :: mol

Molecular structure data
type(gcp_param), intent(in) :: param

Geometric counterpoise parameters
type(realspace_cutoff), intent(in) :: cutoff

Realspace cutoffs
real(kind=wp), intent(out), contiguous :: hessian(:,:)

Counter-poise hessian
type(work_partition), intent(in), optional :: partition

Work partition of the atom pairs, absent selects the complete work