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 *
Geometric counterpoise correction
| Type | Intent | Optional | 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 |