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<TITLE>Problem with State-Averaging and RASSCF</TITLE>
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<FONT SIZE="4"><FONT FACE="Calibri, Verdana, Helvetica, Arial"><SPAN STYLE='font-size:11pt'>I am getting an error when attempting to perform a state-averaged RAS computation with multi.<BR>
I have tried specifying the RAS restrictions several ways:<BR>
Globally for all configurations<BR>
<BR>
{multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;<BR>
restrict,4,6,38.1,39.1,40.1;<BR>
restrict,0,2,43.1,44.1,45.1;<BR>
wf,82,1,0;<BR>
state,4;<BR>
wf,82,1,2;<BR>
state,6;<BR>
print,civector;orbital,3400.3}<BR>
<BR>
I have also tried specifying redundant state-specific restrict cards<BR>
{multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;<BR>
wf,82,1,0;<BR>
restrict,4,6,38.1,39.1,40.1;<BR>
restrict,0,2,43.1,44.1,45.1;<BR>
state,4;<BR>
wf,82,1,2;<BR>
restrict,4,6,38.1,39.1,40.1;<BR>
restrict,0,2,43.1,44.1,45.1;<BR>
state,6;<BR>
print,civector;orbital,3400.3}<BR>
<BR>
Each time the program terminates with the following error<BR>
<BR>
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<BR>
<BR>
<BR>
Number of frozen core orbitals: 37 ( 37 )<BR>
Number of active orbitals: 8 ( 8 )<BR>
Number of external orbitals: 153 (153 )<BR>
<BR>
State symmetry 1<BR>
<BR>
Orbital occupancy restrictions for symmetry 1<BR>
4 6 22200000 <BR>
<BR>
Number of electrons: 8 Spin symmetry=Singlet Space symmetry=1<BR>
Number of states: 4<BR>
Number of CSFs: 570<BR>
<BR>
State symmetry 2<BR>
<BR>
Orbital occupancy restrictions for symmetry 1<BR>
4 6 22200000 <BR>
<BR>
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1<BR>
Number of states: 6<BR>
Number of CSFs: 730<BR>
<BR>
? Error<BR>
? illegal ms2<BR>
? The problem occurs in cicon<BR>
<BR>
GA ERROR fehler on processor 0 <BR>
<BR>
<BR>
Any help would be greatly appreciated.<BR>
John<BR>
<BR>
-- <BR>
John S. Sears<BR>
Post-Doctoral Research Associate<BR>
Center for Computational Molecular Science and Technology<BR>
Center for Organic Photonics and Electronics<BR>
School of Chemistry and Biochemistry<BR>
Georgia Institute of Technology<BR>
Atlanta, GA 30332-0400<BR>
Office: MS&E 4202 O<BR>
Phone: (678) 416-0362<BR>
Email: john.sears@chemistry.gatech.edu<BR>
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