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<DIV>Dear Wenli,</DIV>
<DIV> </DIV>
<DIV>Thank you for your remaiding. However, the problem is not here.
There may be a bug in molpro 2006. I am running a job using molpro
2010.</DIV>
<DIV> </DIV>
<DIV>Best wishes,</DIV>
<DIV>Hongyan<BR> </DIV></FONT>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV><BR>
<BLOCKQUOTE style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px;
PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">-----Original
Message-----<BR>From: Zork Zou <zorkzou@yahoo.com.cn><BR>To:
molpro-user@molpro.net, Hongyan Xiao <hyxiao@mail.ipc.ac.cn><BR>Date:
Tue, 25 Oct 2011 04:51:46 +0800 (CST)<BR>Subject: Re: [molpro-user] About
spin-orbital coupling calculation<BR><BR>
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<TR>
<TD vAlign=top>Hi,
<DIV><BR></DIV>
<DIV>you made a mistake in your input. The record 3072.1 was not
defined.
<DIV><BR>Wenli</DIV>
<DIV><BR>--- On <B>Mon, 10/24/11, Hongyan Xiao <I>
<hyxiao@mail.ipc.ac.cn></I></B> wrote:<BR>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px;
MARGIN-LEFT: 5px"><BR>From: Hongyan Xiao <hyxiao@mail.ipc.ac.cn><BR>
Subject: [molpro-user] About spin-orbital coupling calculation<BR>To:
molpro-user@molpro.net<BR>Date: Monday, October 24, 2011, 8:30 AM<BR><BR>
<DIV id=yiv1123596691><FONT style="FONT-SIZE: 10pt">
<DIV></DIV>
<DIV></DIV>
<DIV>Dear molpro-user,</DIV>
<DIV> </DIV>
<DIV>I want to do a spin-orbital coupling calculation. First
I used the example from molpro 2006 manual (SO calculation
for the S-atom using the BP operator}, however, there is a error
information when I carried on. The following is the input and output
error information. </DIV>
<DIV> </DIV>
<DIV>input:</DIV>
<DIV>***,so calculation for the S-atom<BR>geometry={s}<BR>
basis={spd,s,vtz}</DIV>
<DIV>{rhf;occ,3,2,2,,2; wf,16,4,2}</DIV>
<DIV>{multi<BR>wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;<BR>
wf,16,4,0;wf,16,6,0;wf,16,7,0}</DIV>
<DIV>{ci;wf,16,1,0;save,3010.1;state,3;noexc}<BR>
{ci;wf,16,4,0;save,3040.1;noexc}<BR>{ci;wf,16,6,0;save,3060.1;noexc}<BR>
{ci;wf,16,7,0;save,3070.1;noexc}<BR>{ci;wf,16,4,2;save,3042.1;noexc}<BR>
{ci;wf,16,6,2;save,3062.1;noexc}<BR>{ci;wf,16,7,2;save,3070.1;noexc}</DIV>
<DIV>lsint</DIV>
<DIV>{ci;hlsmat,ls,3042.1,3062.1,3072.1}</DIV>
<DIV>{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}<BR>
</DIV>
<DIV> </DIV>
<DIV>output error information:</DIV>
<DIV>1PROGRAM * SEWLS (Spin-orbit integral evaluation)</DIV>
<DIV> Modified from original SEWARD code by Alexander Mitrushenkov</DIV>
<DIV> Original version: December 2001, 2D-derivatives modifications:
Stuttgart 2004</DIV>
<DIV><BR> The following spin-orbit components are calculated:</DIV>
<DIV> Operator Symmetry</DIV>
<DIV>
LSX 7<BR>
LSY 6<BR>
LSZ 4<BR>
Integral cutoff: 0.10E-06</DIV>
<DIV> Time for Seward_LS: 2.33
sec</DIV>
<DIV> 490724. SPIN-ORBIT
INTEGRALS WRITTEN OUT IN 122 RECORDS ON
RECORD 11290 OF FILE 1</DIV>
<DIV><BR> CPU time: 2.33 sec, REAL
time: 2.43 sec</DIV>
<DIV> Iseg
=
5 Nseg
=
3<BR> ? Error<BR> ? Address error: illegal segment number<BR>
? The problem occurs in LSSORT</DIV>
<DIV> ERROR EXIT<BR> CURRENT STACK:
MAIN<BR></DIV>
<DIV>How to solve the problem? I hope for your help. Thank you very
much.</DIV>
<DIV> </DIV>
<DIV>Best wishes,</DIV>
<DIV>Hongyan<BR><BR> </DIV></FONT>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
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