Posted by Wang on April 28, 2009 at 04:39:27:
Dear molcas experts and users
When I used casscf module to perform calculation. The program stoped and told me that "
WARNING: large rotation in molecular orbital 60 of symmetry 1 MO space 2 weight is 0.435990
WARNING: large rotation in molecular orbital 62 of symmetry 1 MO space 2 weight is 0.178291
WARNING: large rotation in molecular orbital 63 of symmetry 1 MO space 2 weight is 0.221441
WARNING: large rotation in molecular orbital 64 of symmetry 1 MO space 2 weight is 0.296713
WARNING: large rotation in molecular orbital 65 of symmetry 1 MO space 2 weight is 0.168571
WARNING: large rotation in molecular orbital 66 of symmetry 1 MO space 2 weight is 0.394507
WARNING: large rotation in molecular orbital 69 of symmetry 1 MO space 2 weight is 0.342947
WARNING: large rotation in molecular orbital 70 of symmetry 1 MO space 2 weight is 0.280804
WARNING: large rotation in molecular orbital 71 of symmetry 1 MO space 2 weight is 0.430997
WARNING: large rotation in molecular orbital 72 of symmetry 1 MO space 2 weight is 0.447066
48 5 100 1 -1522.62585231 0.11E+01 90 99 1 0.13E+00 0.58E+00 0.45 0.15 LS NO 12.79
========================================================================================================================
!!! Warning: Divergence in the RASSCF energy !!!
iteration 48
RASSCF energy -1522.6258523084
energy difference 1.1352816030
========================================================================================================================
!!! The program was enforced to stop !!!"
The rasscf input file is plastered in the below:
&RASSCF &END
Title
the rasscf calculation of the ground state
Spin
1
Symmetry
1
Nactel
16 0 0
Inactive
59
Ras2
13
Frozen
23
Iterations
100, 50
Ciroot
1 1
1
THRS
1.0e-06, 1.0e-03, 1.0e-03
Lumorb
End of input
!cp $Project.JobIph $Project.JobOld
!rm JOBIPH
Could you tell me how can I solve the problem ? Thank you very very much! Send my best wishes to you!