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CONVERGENCE 1.0E-6 | |
The convergence of the eigenvalues | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-05 | |
Alias names for this keyword: CONV |
DIAG_METHOD DAVIDSON | |
Diagonalization method used in tddfpt | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: DAVIDSON | |
List of valid keywords:
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Alias names for this keyword: DIAGONALIZATION_METHOD, METHOD |
INVERT_S LOGICAL_VALUE | |
use the inverse of the overlap matrix | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. | |
Alias names for this keyword: INVERT_OVERLAP |
KERNEL LOGICAL_VALUE | |
compute the kernel (debug purpose only) | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. | |
Alias names for this keyword: DO_KERNEL |
LSD_SINGLETS LOGICAL_VALUE | |
compute singlets using lsd vxc kernel | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
MAX_KV SOMEINTEGER>0 | |
maximal number of Krylov space vectors | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 60 | |
Alias names for this keyword: MAX_VECTORS |
NEV SOMEINTEGER>0 | |
number of excitations to calculate | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 | |
Alias names for this keyword: N_EV, EV |
NREORTHO SOMEINTEGER>0 | |
number of reorthogonalization steps | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 2 | |
Alias names for this keyword: N_REORTHO, REORTHO, REORTHOGONALITAZIONS |
OE_CORR SAOP | |
Which type of orbital eigenvalue correction to use (to yield better HOMO-LUMO energies) | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: NONE | |
List of valid keywords:
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Alias names for this keyword: ORBITAL_EIGENVALUES_CORRECTION |
PRECONDITIONER LOGICAL_VALUE | |
use the preconditioner (only for Davidson) | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. | |
Alias names for this keyword: PRECOND |
RESTARTS SOMEINTEGER>0 | |
maximal number subspace search restarts | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 5 | |
Alias names for this keyword: N_RESTARTS |
RES_ETYPE T | |
(singlets/triplets) for restricted calculation | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: S | |
List of valid keywords:
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Alias names for this keyword: RESTRICTED_EXCITATIONS_TYPE, RES_E_TYPE |
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