<HTML>
<FONT style="FONT-FAMILY: ; FONT-SIZE: 10pt">
<DIV> </DIV>
<DIV>Dear Alexander,</DIV>
<DIV> </DIV>
<DIV>Thank you for your help. I used molpro 2006. There may be a bug. I am
trying to run the molpro 2010. I am waiting for the result.</DIV>
<DIV> </DIV>
<DIV>Best wishes,</DIV>
<DIV>Hongyan</DIV>
<DIV><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: Alexander Mitrushchenkov
<Alexander.Mitrushchenkov@univ-paris-est.fr><BR>To:
molpro-user@molpro.net<BR>Date: Mon, 24 Oct 2011 19:13:11 +0200<BR>Subject:
Re: [molpro-user] About spin-orbital coupling calculation<BR><BR>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Hongyan,</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">There used to be such a bug in older molpro versions (up
to 2006). I guess you would need to upgrade your molpro installation for the
input to run. Otherwise, if you used the recent (supported) molpro version,
please provide the complete output.</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Sincerely,</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Alexander</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">On Monday 24 October 2011 15:30:12 Hongyan Xiao
wrote:</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Dear molpro-user,</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> I want to do a spin-orbital coupling calculation.
First I used the example</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> from molpro 2006 manual (SO calculation for the
S-atom using the BP</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> operator}, however, there is a error information
when I carried on. The</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> following is the input and output error
information.</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> input:</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> ***,so calculation for the S-atom</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> geometry={s}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> basis={spd,s,vtz}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {rhf;occ,3,2,2,,2; wf,16,4,2}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {multi</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">>
wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> wf,16,4,0;wf,16,6,0;wf,16,7,0}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,1,0;save,3010.1;state,3;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,4,0;save,3040.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,6,0;save,3060.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,7,0;save,3070.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,4,2;save,3042.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,6,2;save,3062.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;wf,16,7,2;save,3070.1;noexc}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> lsint</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> {ci;hlsmat,ls,3042.1,3062.1,3072.1}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">>
{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> output error information:</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> 1PROGRAM * SEWLS (Spin-orbit integral
evaluation)</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Modified from original SEWARD code by Alexander
Mitrushenkov</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Original version: December 2001, 2D-derivatives
modifications: Stuttgart</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> 2004</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> The following spin-orbit components are
calculated:</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Operator Symmetry</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> LSX 7</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> LSY 6</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> LSZ 4</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Integral cutoff: 0.10E-06</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Time for Seward_LS: 2.33 sec</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> 490724. SPIN-ORBIT INTEGRALS WRITTEN OUT IN 122
RECORDS ON</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> RECORD 11290 OF FILE 1</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> CPU time: 2.33 sec, REAL time: 2.43 sec</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Iseg = 5 Nseg = 3</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> ? Error</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> ? Address error: illegal segment number</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> ? The problem occurs in LSSORT</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> ERROR EXIT</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> CURRENT STACK: MAIN</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> How to solve the problem? I hope for your help.
Thank you very much.</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Best wishes,</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">> Hongyan</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">-- </DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Dr. Alexander Mitrushchenkov, IGR</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Laboratoire de Modélisation et Simulation Multi
Echelle</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">UMR 8208 CNRS</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Université Paris-Est Marne-la-Vallée</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">5 Bd Descartes</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">77454 Marne la Vallée, Cedex 2, France</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Phone: <SPAN class=skype_pnh_print_container_1319547388>
+33(0)160957316</SPAN><SPAN dir=ltr class=skype_pnh_container tabIndex=-1>
<SPAN class=skype_pnh_mark> begin_of_the_skype_highlighting</SPAN>
<SPAN dir=ltr class=skype_pnh_highlighting_inactive_common title="Call
this phone number in France with Skype: +33160957316"><SPAN
class=skype_pnh_left_span title="Skype actions" skypeaction="skype_dropdown">
</SPAN><SPAN class=skype_pnh_dropart_span title="Skype actions"
skypeaction="skype_dropdown"><SPAN style="BACKGROUND-POSITION: -1949px 1px"
class=skype_pnh_dropart_flag_span skypeaction="skype_dropdown">
</SPAN> </SPAN><SPAN
class=skype_pnh_textarea_span><SPAN class=skype_pnh_text_span>
+33(0)160957316</SPAN></SPAN><SPAN class=skype_pnh_right_span>
</SPAN></SPAN> <SPAN class=skype_pnh_mark>
end_of_the_skype_highlighting</SPAN></SPAN></DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">Fax: +33(0)160957320</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">e-mail: Alexander.Mitrushchenkov@univ-mlv.fr</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0">-----------------------------------------</DIV>
<DIV style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0;
-qt-user-state: 0; -qt-paragraph-type: empty"><BR></DIV></BLOCKQUOTE>
</HTML>