MAX_KV |
|
| MAX_KV someInteger>0
|
| maximal number of Krylov space vectors
|
| This optional keyword expects an integer. Default value: 60
|
| variants: MAX_VECTORS |
RESTARTS |
|
| RESTARTS someInteger>0
|
| maximal number subspace search restarts
|
| This optional keyword expects an integer. Default value: 5
|
| variants: N_RESTARTS |
NEV |
|
| NEV someInteger>0
|
| number of excitations to calculate
|
| This optional keyword expects an integer. Default value: 1
|
| variants: N_EV, EV |
NREORTHO |
|
| NREORTHO someInteger>0
|
| number of reorthogonalization steps
|
| This optional keyword expects an integer. Default value: 2
|
| variants: N_REORTHO, REORTHO, REORTHOGONALITAZIONS |
KERNEL |
|
| KERNEL logical_value
|
| compute the kernel (debug purpose only)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
| variants: DO_KERNEL |
LSD_SINGLETS |
|
| LSD_SINGLETS logical_value
|
| compute singlets using lsd vxc kernel
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
INVERT_S |
|
| INVERT_S logical_value
|
| use the inverse of the overlap matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
| variants: INVERT_OVERLAP |
PRECONDITIONER |
|
| PRECONDITIONER logical_value
|
| use the preconditioner (only for Davidson)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
| variants: PRECOND |
RES_ETYPE |
|
| RES_ETYPE T
|
| (singlets/triplets) for restricted calculation
|
| This optional keyword expects a keyword. Default value: S
|
| valid keywords: S, SINGLET, SINGLETS, T, TRIPLET, TRIPLETS |
| variants: RESTRICTED_EXCITATIONS_TYPE, RES_E_TYPE |
DIAG_METHOD |
|
| DIAG_METHOD DAVIDSON
|
| Diagonalization method used in tddfpt
|
| This optional keyword expects a keyword. Default value: DAVIDSON
|
| valid keywords: DAVIDSON, LANCZOS |
| variants: DIAGONALIZATION_METHOD, METHOD |
OE_CORR |
|
| OE_CORR SAOP
|
| Which type of orbital eigenvalue correction to use\n(to yield better HOMO-LUMO energies)
|
| This optional keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE, LB, LB_ALPHA, LB94, GLLB, GLB, SAOP, SIC |
| variants: ORBITAL_EIGENVALUES_CORRECTION |
CONVERGENCE |
|
| CONVERGENCE 1.0E-6
|
| The convergence of the eigenvalues
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-05
|
| variants: CONV |