[molpro-user] MRCI closed orbitals

l xj 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?


input:
 int
 hf;save,2100.2
 multi;core,5,2100.2;occ,23;closed,8;wf,39,1,1
 ci;core,5;occ,23;closed,8;wf,39,1,1
 
output:

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. 
Werner, P.J. Knowles, 1987
                                                                            
                                   
                                                                            
                                   
 TOO MANY ACTIVE ORBITALS: 18 THIS VERSION ALLOWS 16
                                                                            
                                   
 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN
                                                                            
                                   
Wish every one of you a happy new year !

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