From chemistry-request -A_T- ccl.net Thu Jul  7 05:28:30 2005
Received: from mx1.ustc.edu.cn ([202.38.64.1])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j679SO55031225
	for <chemistry-.at.-ccl.net>; Thu, 7 Jul 2005 05:28:25 -0400
Received: from dxl ([210.45.66.65])
	by mx1.ustc.edu.cn (8.11.6/8.11.6) with SMTP id j679Npf24153;
	Thu, 7 Jul 2005 17:23:51 +0800
Message-Id: <200507070923.j679Npf24153-.at.-mx1.ustc.edu.cn>
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
Organization: University of Science and Technology of China
X-mailer: Foxmail 5.0 [cn]
Mime-Version: 1.0
Content-Type: text/plain;
	charset="gb2312"
X-Spam-Status: No, score=1.8 required=5.0 tests=DNS_FROM_RFC_ABUSE,
	DNS_FROM_RFC_WHOIS,MIME_BASE64_BLANKS,MIME_BASE64_TEXT autolearn=no 
	version=3.0.4
X-Spam-Level: *
X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net
Content-Transfer-Encoding: 8bit
X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id j679SU55031272

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
______________________________________________