| Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key.
|
| This optional keyword expects a string |
| variants: RESTART_FILE_NAME |
UKS |
|
| LSD
|
| Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| variants: UNRESTRICTED_KOHN_SHAM, LSD, SPIN_POLARIZED |
ROKS |
|
| ROKS
|
| Requests a restricted open Kohn-Sham calculation
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| variants: RESTRICTED_OPEN_KOHN_SHAM |
MULTIPLICITY |
|
| MULTIPLICITY 3
|
| Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.
|
| This optional keyword expects an integer. Default value: 0
|
| variants: MULTIP |
CHARGE |
|
| CHARGE -1
|
| The total charge of the system
|
| This optional keyword expects an integer. Default value: 0
|
EXCITATIONS |
|
| EXCITATIONS
|
| If excitations should be calculated
|
| This optional keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE, TDLR, TDDFPT |
PLUS_U_METHOD |
|
| METHOD LOWDIN
|
| Method employed for the calculation of the DFT+U contributuion
|
| This optional keyword expects a keyword. Default value: MULLIKEN
|
| valid keywords: LOWDIN : Method based on Lowdin population analysis (computationally expensive, since the diagonalization of the overlap matrix is required, but possibly more robust than Mulliken)
MULLIKEN : Method based on Mulliken population analysis (computationally cheap method due to minor overhead)
MULLIKEN_CHARGES : Method based on Mulliken orbital charges (only the trace of PS is considered)
|
SUBCELLS |
|
| SUBCELLS 1.5
|
| Read the grid size for subcell generation in the construction of neighbor lists.
|
| This optional keyword expects a real. Default value: 2.0000000000000000E+00
|