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!