Re: GENANO problem

Posted by williejmagic on June 23, 2002 at 09:50:09:

In Reply to: 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.

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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.