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Sahasranaman Mahalakshmi
lakshmi at mail.chem.tamu.edu
Thu Mar 15 16:21:08 GMT 2001
Dear Molpro-users,
I have been trying to run an MCSCF geometry optimization
for B3N anion molecule (C2V geometry). I get an error at
the SCF program. The error message is written below
Error Message
PROgram RHF-SCF (open shell)
NUmber of electrons: 13+ 10- SPace SYmmetry=2
Spin Symmetry=Quartet
COnvergence thresholds: 3.16E-06(Density) 1.00E-07(energy)
Max. number of Iterations: 60
Interpolation Type: DIIS
Interpolation STEPS: 2(START) 1(STEP)
LEVEL SHIFTS: -0.30(closed) 0.00(open)
?ERROR IN GET_INFO: NO DUMP RECORD: 2100.2
Please let me know how to correct this error. I am also
attaching the input file which is named as
B3N.avdz.optgeom. Thank you very much for your help.
Thanking You,
Mahalakshmi
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