Parameters for the geometric counter-poise correction
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=wp), | public | :: | alpha | = | 0.0_wp |
Exponential parameter |
|
| logical, | public | :: | base | = | .false. |
Short-range bond correction for HF-3c |
|
| real(kind=wp), | public | :: | beta | = | 0.0_wp |
Power parameter |
|
| logical, | public | :: | damp | = | .false. |
Damping enabled |
|
| real(kind=wp), | public | :: | dmp_exp | = | 6.0_wp |
Damping exponent |
|
| real(kind=wp), | public | :: | dmp_scal | = | 4.0_wp |
Damping scaling factor |
|
| real(kind=wp), | public, | allocatable | :: | emiss(:) |
Basis set superposition error correction |
||
| real(kind=wp), | public | :: | qscal | = | 0.0_wp |
Short-range bond correction scaling factor |
|
| real(kind=wp), | public | :: | rscal | = | 0.0_wp |
Short-range bond correction radii scaling factor |
|
| real(kind=wp), | public, | allocatable | :: | rvdw(:,:) |
Van der Waals radii for effective nuclear charges |
||
| real(kind=wp), | public, | allocatable | :: | rvdw_srb(:,:) |
Van der Waals radii for true nuclear charges |
||
| real(kind=wp), | public | :: | sigma | = | 0.0_wp |
Scaling factor for the counter-poise correction |
|
| real(kind=wp), | public, | allocatable | :: | slater(:) |
Slater exponents |
||
| logical, | public | :: | srb | = | .false. |
Short-range bond correction |
|
| real(kind=wp), | public, | allocatable | :: | xv(:) |
Number of virtual orbitals |
||
| integer, | public, | allocatable | :: | zeff(:) |
Effective nuclear charges |