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<DIV><FONT face=Arial size=2>Hi,</FONT></DIV>
<DIV><FONT face=Arial size=2>Im using Molpro 2002.3 and am having some problems
with the optg routine. im trying to optimise Be2 at the mcscf level.
my input deck goes like,</FONT></DIV>
<DIV><FONT face=Arial size=2>***,</FONT></DIV>
<DIV><FONT face=Arial size=2>memory specs</FONT></DIV>
<DIV><FONT face=Arial size=2>geometry stuff</FONT></DIV>
<DIV><FONT face=Arial size=2>basis stuff</FONT></DIV>
<DIV><FONT face=Arial size=2>hf;wf,8,1,0;</FONT></DIV>
<DIV><FONT face=Arial size=2>save,2100.2;</FONT></DIV>
<DIV><FONT face=Arial size=2>multi;</FONT></DIV>
<DIV><FONT face=Arial size=2>core,1,0,0,0,1;closed,1,0,0,0,1;</FONT></DIV>
<DIV><FONT face=Arial size=2>occ,5,3,2,0,6,1,1;</FONT></DIV>
<DIV><FONT face=Arial size=2>freeze,3.2,6.5,1.6,1.7;</FONT></DIV>
<DIV><FONT face=Arial size=2>wf,8,1,0;start,2100.2;</FONT></DIV>
<DIV><FONT face=Arial size=2>optg;</FONT></DIV>
<DIV><FONT face=Arial size=2>---</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>molpro comes back with </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Sorry, MCSCF gradients with frozen core not yet
implemented in Alaska. Please try to use gradtyp=cadpac</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Trying this, instead of optg i gave</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>optg;forces,gradtyp=cadpac;</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>and Molpro comes back with the same error....
Trying numerical gradients instead of analytical gradients with</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>optg,numerical,startcmd=hf;</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Molpro comes back with </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>?START RECORD 2140.2 CORRESPONDS TO DIFFERENT
GEOMETRY</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>in the .log file (which makes no sense to me,
shouldnt multi read from 2100.2?)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Can anyone help me get around this
problem?</FONT></DIV>
<DIV><FONT face=Arial size=2>thanks in advance!</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT><BR><FONT face=Arial size=2>Alister
Page<BR>Molecular Structure and Detection Group<BR>School of Environmental &
Life Sciences<BR>The Faculty of Science & IT<BR>The University of
Newcastle<BR>University Drive, Callaghan, NSW, 2308.<BR>Australia<BR>Room:
LS4.03 (Life Sciences Building)<BR>Ph: 4921 7894<BR>Homepage:
</FONT><A
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