GLB_CONF |
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| GLB_CONF {integer} {integer} .. {integer}
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| Specifies the global configuration using 1 or 0.
|
| This required keyword expects a list of integers |
SUB_CONF |
|
| SUB_CONF {integer} {integer} .. {integer}
|
| Specifies the subconfiguration using 1 or 0 belonging to the global configuration.
|
| This required keyword expects a list of integers |
MULTIPLICITY |
|
| MULTIPLICITY 3
|
| Specify for each fragment the multiplicity. 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
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| The total charge for each fragment.
|
| This optional keyword expects an integer. Default value: 0
|