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| CONVERGENCE {Real} | |
| The convergence of the eigenvalues | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-005 | |
| Alias names for this keyword: CONV |
| DIAG_METHOD {Keyword} | |
| Diagonalization method used in tddfpt | |
| This 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} | |
| use the inverse of the overlap matrix | |
| This 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} | |
| compute the kernel (debug purpose only) | |
| This 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} | |
| compute singlets using lsd vxc kernel | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| MAX_KV {Integer} | |
| maximal number of Krylov space vectors | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 60 | |
| Alias names for this keyword: MAX_VECTORS |
| NEV {Integer} | |
| number of excitations to calculate | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 | |
| Alias names for this keyword: N_EV, EV |
| NLUMO {Integer} | |
| number of additional unoccupied orbitals | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 5 |
| NREORTHO {Integer} | |
| number of reorthogonalization steps | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 2 | |
| Alias names for this keyword: N_REORTHO, REORTHO, REORTHOGONALITAZIONS |
| OE_CORR {Keyword} | |
| Which type of orbital eigenvalue correction to use\n(to yield better HOMO-LUMO energies) | |
| This 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} | |
| use the preconditioner (only for Davidson) | |
| This 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 {Integer} | |
| maximal number subspace search restarts | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 5 | |
| Alias names for this keyword: N_RESTARTS |
| RES_ETYPE {Keyword} | |
| (singlets/triplets) for restricted calculation | |
| This 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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