Posted by michael palmer on August 13, 2012 at 16:02:37:
Here is a part input; latest of many attempts to get this to optimize the structure for this excited state. Ive had no difficulty with 12 or more other excited states, but I need the 1st three roots of this type.
Note the order of irreps for the geometry which has molecule in x,y-plane, with y-as C2V axis
....
&SEWARD
Title
cc-pVTZ 3^1B1 C2v 12MO 3b1-->a1*
PkThrs
1.0E-11
End of Input
&SCF &END
Title
my molecule
Occupied
13 8 1 3
End of Input
>>LINK FORCE $Project.1B1.RasOrb RASORB
&RASSCF &END
Title
cc-pVTZ 1B1 C2v 12MO 3b1-->a1*
Symmetry
4
Spin
1
INACtive
12 7 0 0
Ras2
2 2 3 5
LumOrb
CiRoot
3 3
1 2 3
1 1 1
Rlxroot
1
End of Input
&ALASKA &END
End of Input
&SLAPAF &End
End of Input
>>> EndDo <<<
gets to end of gradients, gets new structure,
THEN...
--- Stop Module: slapaf at Fri Aug 10 14:26:39 2012 /rc= _CONTINUE_LOOP_ ---
--- Stop Module: auto at Fri Aug 10 14:26:43 2012 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Aug 10 14:26:45 2012
***
--- Start Module: seward at Fri Aug 10 14:27:48 2012
--- Stop Module: seward at Fri Aug 10 14:30:05 2012 /rc=0 ---
***
--- Start Module: scf at Fri Aug 10 14:31:03 2012
--- Stop Module: scf at Fri Aug 10 14:32:43 2012 /rc=0 ---
***
--- Start Module: rasscf at Fri Aug 10 14:32:57 2012
--- Stop Module: rasscf at Fri Aug 10 14:34:59 2012 /rc=0 ---
***
--- Start Module: alaska at Fri Aug 10 14:36:01 2012
--- Stop Module: alaska at Fri Aug 10 14:36:04 2012 /rc= _INVOKED_OTHER_MODULE_ ---
***
--- Start Module: mclr at Fri Aug 10 14:38:20 2012
No convergence for perturbation no: 1. Increase Iter.
--- Stop Module: mclr at Fri Aug 10 15:02:31 2012 /rc= 10 (Unknown) ---
various permutations of input scheme tried, but this seems to follow
Figure 4.1: Program module dependencies flowchart for MOLCAS