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20.3.9 Selecting the primary configuration set

PSPACE,select,npspac;

select:
energy criterion for selecting p-space configurations. If negative, a test for p-space H is performed.
npspac:
minimum number of p-space configurations. Further configurations are added if either required by select or if configurations are found which are degenerate to the last p-space configuration. A minimum number of npspace is automatically determined from the state specifications.


molpro@molpro.net 2016-05-03