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<div class=Section1>
<p class=MsoNormal><span lang=EN-US>Dear Molpro users,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>I am working on diabatization of avoided
crossing using the ddr procedure available in molpro. However I have a large
number of interacting states (five of them). For the procedure I do a MCSCF
calculation followed by a configuration interaction. But, the energetic
order of the MCSCF states and CI root is different and the ddr procedure is
based on the order furnished by the MCSCF calculation which is wrong. I tried
to increase the number of states for ddr but it seems to be limited to five in
the fortran :<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>*fordeck ddr $Revision: 2008.3 $<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> subroutine
ddr<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> implicit
double precision (a-h,o-z)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... collect overlap matrix needed for
orbital part of non-ad coupling<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... routine attempts to read displaced
overlap matrix from record<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... 1102.1. or maybe 1102.2 1102.3 ...<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... writes out matrix (antisymmetric) to
1199.1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... basis dimensions are worked out from
file 1 info<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c.... one line of data, giving 3 molpro
record names:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>c... c(r) c(r+dr)
s(r+dr,r) (latter defaults to 1st record >1101)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> parameter
(result=1199.1)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> character*10
cc(1),type*32,str*5,str1*2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/big"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/bas"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/code"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/tapes"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/cgeom"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/czmat"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/dumpinfor"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> include
"common/cmpp"<o:p></o:p></span></p>
<p class=MsoNormal><b><span lang=EN-US> parameter
(mxst=5)<o:p></o:p></span></b></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Can I increase this number or are there any
other limitations? Also Is it possible in the ddr procedure to specify that the
diabatization should be run on the first five CI root and not on the first five
CI states which are different :<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
ITER. STATE ROOT SQ.NORM
CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1
VAR(S) VAR(P) TIME<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
8 1 1
1.10561480 -0.69651626
-838.90327714 0.00000000
-0.00000001 0.21D-08 0.11D-08 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
8 2 2
1.12450780 -0.71354418 -838.85507552
-0.00000005 -0.00000001 0.17D-08 0.44D-09 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
8 3 3
1.12575755 -0.79352674 -838.84640906
-0.00000005 -0.00000001 0.19D-08 0.48D-09 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
8 4 5
1.10772891 -0.70383199
-838.70788917 0.00000000
-0.00000001 0.18D-08 0.81D-09 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
8 5 6
1.10804608 -0.70496688
-838.70586101 0.00000000
-0.00000001 0.28D-08 0.90D-09 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New"'>
</span><span style='font-size:9.0pt;font-family:"Courier New"'>8
6 7
1.10829179 -0.70557971
-838.69669431 0.00000000
-0.00000002 0.35D-08 0.17D-08 3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span style='font-size:9.0pt;font-family:"Courier New"'>
8 7 8 1.10923587
-0.71234937 -838.69227187
0.00000000 -0.00000003 0.43D-08 0.25D-08
3977.50<o:p></o:p></span></p>
<p class=MsoPlainText><span style='font-size:9.0pt;font-family:"Courier New"'>
8 8 4
1.13994537 -0.83800945 -838.80975819
-0.00000004 -0.00000001 0.13D-08 0.52D-09 3977.50<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Christophe Gourlaouen<o:p></o:p></span></p>
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