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Next: 19.4.3 Specifying orbital configurations Up: 19.4 Defining the configuration Previous: 19.4.1 Occupation restrictions   Contents   Index   PDF

19.4.2 Selecting configurations

SELECT,ref1,ref2,refthr,refstat,mxshrf;

This card is used to specify a configuration set other than a CAS, which is the default. This option automatically triggers the CONFIG option, which selects CSFs rather than determinants. Configurations can be defined using CON cards, which must follow immediately the SELECT card. Alternatively, if ref1 is an existing MOLPRO record name, the configurations are read in from that record and may be selected according to a given threshold.

ref1=rec1.file
(rec1$>2000$) The configurations are read in from the specified record. If ref1 is not specified, the program assumes that the configurations are read from subsequent CON cards (see CON).
ref2=rec2.file
(rec2$>2000$) Additional configurations are read from the specified record. If rec2 is negative, all records between rec1 and abs(rec2) are read. All configurations found in this way are merged.
refthr
Selection threshold for configurations read from disc (records rec1-rec2). This applies to the norm of all CSFs for each orbital configuration.
refstat
Specifies from which state vector the configurations are selected. This only applies to the case that the configurations were saved in a state-averaged calculation. If refstat is not specified, the configurations are selected from all states.
mxshrf
max. number of open shells in the selected or generated configurations.


Next: 19.4.3 Specifying orbital configurations Up: 19.4 Defining the configuration Previous: 19.4.1 Occupation restrictions   Contents   Index   PDF

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molpro@molpro.net 2017-12-13