| enumerator | :: | p_unknown_bas | = | 0 | |
| enumerator | :: | p_sv_bas | = | 1 | |
| enumerator | :: | p_sv_p_bas | = | 2 | |
| enumerator | :: | p_svx_bas | = | 3 | |
| enumerator | :: | p_svp_bas | = | 4 | |
| enumerator | :: | p_svp_old_bas | = | 5 | |
| enumerator | :: | p_minis_bas | = | 6 | |
| enumerator | :: | p_631gd_bas | = | 7 | |
| enumerator | :: | p_tz_bas | = | 8 | |
| enumerator | :: | p_deftzvp_bas | = | 9 | |
| enumerator | :: | p_ccdz_bas | = | 10 | |
| enumerator | :: | p_accdz_bas | = | 11 | |
| enumerator | :: | p_pobtz_bas | = | 12 | |
| enumerator | :: | p_minix_bas | = | 13 | |
| enumerator | :: | p_gcore_bas | = | 14 | |
| enumerator | :: | p_2g_bas | = | 15 | |
| enumerator | :: | p_dzp_bas | = | 16 | |
| enumerator | :: | p_dz_bas | = | 17 | |
| enumerator | :: | p_msvp_bas | = | 18 | |
| enumerator | :: | p_lanl2_bas | = | 19 | |
| enumerator | :: | p_pbeh3c_bas | = | 20 | |
| enumerator | :: | p_def2mtzvpp_bas | = | 21 | |
| enumerator | :: | p_def2mtzvp_bas | = | 22 | |
| enumerator | :: | p_vmb_bas | = | 23 |
| enumerator | :: | p_unknown_method | = | 0 | |
| enumerator | :: | p_hf_method | = | 1 | |
| enumerator | :: | p_dft_method | = | 2 | |
| enumerator | :: | p_hyb_method | = | 3 | |
| enumerator | :: | p_gga_method | = | 4 | |
| enumerator | :: | p_b3lyp_method | = | 5 | |
| enumerator | :: | p_blyp_method | = | 6 | |
| enumerator | :: | p_pbe_method | = | 7 | |
| enumerator | :: | p_tpss_method | = | 8 | |
| enumerator | :: | p_pw6b95_method | = | 9 | |
| enumerator | :: | p_hf3c_method | = | 10 | |
| enumerator | :: | p_pbeh3c_method | = | 11 | |
| enumerator | :: | p_hse3c_method | = | 12 | |
| enumerator | :: | p_b973c_method | = | 13 | |
| enumerator | :: | p_b3pbe3c_method | = | 14 | |
| enumerator | :: | p_r2scan3c_method | = | 15 |
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 |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(gcp_param), | intent(out) | :: | param | |||
| type(structure_type), | intent(in) | :: | mol | |||
| character(len=*), | intent(in), | optional | :: | method | ||
| character(len=*), | intent(in), | optional | :: | basis | ||
| real(kind=wp), | intent(in), | optional | :: | eta |