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<DIV><FONT size=2 face=Verdana>Dear all</FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>When I calculated the ground
state energy of pyrazine with CASPT2 (molpro 2006.1), I
got CONVERGENCE problem:</FONT></DIV>
<DIV><FONT size=2
face=Verdana>-----------------------------------------------------------------</DIV>
<DIV>
<DIV> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.379D-04 VAR=
0.145D+00<BR> 2
1 1 1.20083167
-0.73111242 -263.59733528 -0.70941723
-0.00256500 0.10D-02 0.63D-03
425.45<BR>
<BR> Excessive norm in internal space. istate= 1<BR>
gnormi= 0.13D+02<BR>
gnormi0= 0.00D+00<BR> gnormI1=
0.37D-01<BR> gnormI2=
0.12D+02<BR>
<BR> ERROR EXIT<BR> CURRENT STACK:
CIPRO
MAIN<BR>-----------------------------------------------------------------</DIV></FONT></DIV>
<DIV><FONT size=2 face=Verdana>The point group of pyrazine is D2h. There 8
irreducible representations for D2h.</FONT></DIV>
<DIV><FONT size=2 face=Verdana>It is strange that where I calculate the first
states of 2, 4, 6, 8 irreducible representations,</FONT></DIV>
<DIV><FONT size=2 face=Verdana>molpro ended with no errors. While it reported
errors with 1, 3, 5, 7 irreducible representations.</FONT></DIV>
<DIV><FONT size=2 face=Verdana>How can I resolve this problem? Are there any
suggestion? </FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>The input file is as following:</FONT></DIV>
<DIV><FONT size=2 face=Verdana>
<DIV><FONT size=2
face=Verdana>-----------------------------------------------------------------</FONT></DIV>
<DIV>!pyrazine $Revision: 2002.10 $<BR>***,
pyrazine<BR>memory,400,m<BR>print,orbitals,civector<BR>basis=6-311++G**<BR>geomtyp=xyz<BR>geometry={x,y,z,ang<BR>
10<BR> CASSCF000/6-311++G**
ENERGY=-262.86622286<BR> C
0.0000000000
1.1328007216
0.6909244716<BR> C
0.0000000000
-1.1328007216
0.6909244716<BR> C
0.0000000000
1.1328007216
-0.6909244716<BR> C
0.0000000000
-1.1328007216
-0.6909244716<BR> N
0.0000000000
0.0000000000
1.4014646930<BR> N
0.0000000000
0.0000000000
-1.4014646930<BR> H
0.0000000000
2.0523132892
1.2474678332<BR> H
0.0000000000
-2.0523132892
1.2474678332<BR> H
0.0000000000
2.0523132892
-1.2474678332<BR> H
0.0000000000
-2.0523132892
-1.2474678332<BR>}<BR>{hf;start,atden;orbprint,4,1}<BR>{casscf;close,5,0,4,0,4,0,2,0;occ,7,2,5,1,6,1,4,1;wf,42,1,0}<BR>{rs2c,shift=0.3}<BR><FONT
size=2
face=Verdana>-----------------------------------------------------------------</FONT></DIV></FONT></DIV>
<DIV><FONT size=2 face=宋体></FONT> </DIV>
<DIV align=left><FONT size=2 face=Verdana>2011-03-04</FONT></DIV><FONT
face=Verdana><FONT size=2>
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</FONT>
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<DIV>
<DIV>
<DIV>
<DIV>
<DIV><FONT size=2 face=Verdana>Dr. Ying-Li Niu</FONT></DIV>
<DIV><FONT size=2 face=Verdana>--------------------------------</FONT></DIV>
<DIV><FONT size=2 face=Verdana>Department of Applied Chemistry</FONT></DIV>
<DIV><FONT size=2 face=Verdana>National Chiao-Tung University</FONT></DIV>
<DIV><FONT size=2 face=Verdana>Hsinchu, Taiwan 30010</FONT></DIV>
<DIV><FONT size=2 face=Verdana>TEL: 886-3-5712121 #56503</FONT></DIV>
<DIV><FONT size=2 face=Verdana>FAX:
886-3-5723764</FONT></DIV></DIV></DIV></DIV></DIV></SPAN></FONT></DIV></FONT></DIV></FONT></DIV></DIV></BODY></HTML>