[molpro-user] MRCI closed orbitals
lxj_78 at msn.com
Thu Dec 30 07:23:59 GMT 2004
Dear molpro user
I gave 8 closed orbitals and 23 occupied orbitals in MRCI input, so there
are 15 active orbitals.
Unfortunately, the output said there are 18 active orbitals. It looks as if
the program didn't ditect the closed card I give . Why does this happen?
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
TOO MANY ACTIVE ORBITALS: 18 THIS VERSION ALLOWS 16
CURRENT STACK: CIINP CIPRO MAIN
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