Re: GENANO problem

Posted by Per-Olof Widmark on May 02, 2002 at 12:44:02:

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.

Len should be the number of irreps of your system. You do not say which version you
use, but I guess 5.2 and that you did not make a symbolic link for the ComFile:
ln -s xxx.ComFile COM001
This symbolic link is now necessary, but if you look in an older manual, this file
was not used by genano in previous version of molcas.

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Comments:
: : 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. : Len should be the number of irreps of your system. You do not say which version you : use, but I guess 5.2 and that you did not make a symbolic link for the ComFile: : ln -s xxx.ComFile COM001 : This symbolic link is now necessary, but if you look in an older manual, this file : was not used by genano in previous version of molcas.