why casscf not converge in an opt calculation in molpro
- From: "Ding Xunlei" <dxl-.at.-ustc.edu.cn>
- Organization: University of Science and Technology of China
- Subject: why casscf not converge in an opt calculation in
molpro
- Date: Thu, 7 Jul 2005 17:29:33 +0800
Dear chemistry#:
In molpro calculations with casscf, I found a puzzle.
If omit the "optg" from the input file below, the casscf calculation
will converge.
If use the "optg", the casscf calculation will not converge.
If use "frequencies" instead of "optg", the casscf
calculation will also not converge.
Why?
**** CO2 scan
r1=1.2 Ang
geometry
C
O1 ,C, r1
O2 ,C, r1, O1,180
end
gprint,basis,orbitals
basis
spd,c,vdz;c
spd,o,vdz;c
end
hf
casscf
optg
Thank you for your help!
Yours sincerely,
Ding Xunlei
2005-07-07
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