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19.5.5 Saving the CI vectors and information for a gradient calculation

Old form (obsolete):

SAVE,cidump,refsav,grdsav;

New form:

SAVE,[CI=cidump,][REF=refsav,][GRD=grdsav];

This directive must be placed before any WF or STATE cards. The options can be given in any order.

cidump: record name for saving the CI vectors. By default, the vectors are only written to a scratch file. If NATORB, CANORB or LOCORB cards are present, cidump should be specified on these cards. At present, there is hardly any use of saved CI vectors, and therefore this option is rarely needed.

refsav: record name for saving the orbital configurations and their weights for use in subsequent MULTI or CI calculations using the SELECT directive. If wavefunctions for more than one state symmetry are optimized in a state-averaged calculation, the weights for each state symmetry are saved separately on records refsav$+($istsym$-1)*100$, where istsym is the sequence number of the WF card in the input. If several NATORB, CANORB, or LOCORB cards are present, the record number is increased by 1000 for each subsequent orbital set. Note that this option implies the use of CSFs, even of no CONFIG card (see section 19.6.1) is present.

grdsav: record name for saving the information which is needed in a subsequent gradient calculation. This save is done automatically to record 5000.1 if the input contains a FORCE or OPTG card, and therefore the GRD option is normally not required.



Next: 19.5.6 Natural orbitals Up: 19.5 Restoring and saving Previous: 19.5.4 Saving the final   Contents   Index   PDF

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