GENANO problem

Posted by Andrew Gilbert on April 11, 2002 at 18:34:45:

I am attempting to generate some Rydberg functions by following the MOLCAS excited states tutorial, but I get the following error:

Adding density matrix 1 with weight 1.000

Reading one-el. file: ONE001
Get_nSym: Len.ne.1
QTrace: QueCtl(ipStat).ne.ON
grabit: MOLCASMEM is 250
--- Stop Module: genano at Thu Apr 11 15:50:35 BST 2002 /rc= 97 ---

With a bit of poking around, I discovered that Len is actuallly 0. As a sanity check I am using the same input decks as in the tutorial (ie my system is benzene). When I edit the RasOrb orbital file I set all the occupations for all the symmetries to zero, except the first 3 virtuals in the first symmetry. Is this correct? Any help would be much appreciated.

Follow Ups:

• Re: GENANO problem williejmagic 09:50:09 6/23/02 (0) 209.130.132.241
• Re: GENANO problem Per-Olof Widmark 12:44:02 5/02/02 (0) 130.235.29.69

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: I am attempting to generate some Rydberg functions by following the MOLCAS excited states tutorial, but I get the following error: : Adding density matrix 1 with weight 1.000 : : Reading one-el. file: ONE001 : Get_nSym: Len.ne.1 : QTrace: QueCtl(ipStat).ne.ON : grabit: MOLCASMEM is 250 : --- Stop Module: genano at Thu Apr 11 15:50:35 BST 2002 /rc= 97 --- : With a bit of poking around, I discovered that Len is actuallly 0. As a sanity check I am using the same input decks as in the tutorial (ie my system is benzene). When I edit the RasOrb orbital file I set all the occupations for all the symmetries to zero, except the first 3 virtuals in the first symmetry. Is this correct? Any help would be much appreciated.