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Date: Thu, 7 Jul 2005 17:29:33 +0800
From: "Ding Xunlei" <dxl-.at.-ustc.edu.cn>
Reply-To: dxl-.at.-ustc.edu.cn
To: "chemistry" <chemistry-.at.-ccl.net>, "molpro-user" <molpro-user-.at.-molpro.net>
Subject: why casscf not converge in an opt calculation in molpro
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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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