[molpro-user] geometry Optimization
Antara Dutta
dutta at euch4e.chem.emory.edu
Thu Jul 22 15:55:23 BST 2004
Hello User,
I'm wondering if anyone could please help me on the following problem. I'm
trying to do CASSCF calc. on 1,3,5-trimethylene benzene triradical using
Molpro2002.6. The active space is (9,9) and geometry D3h which molpro is
caluculating in C2v as non abelian group. I'm trying to optimize geometry
for ground state (4A1" in D3h) but it crashes due to symmetry breaking. I
suppose my active space is not chosen correctly to prevent the symmetry
breaking. Also I would like to optimize low lying 2B1 and 2A2 states in C2v to look
for Jahn-Teller distorsion.Any suggession on how should I change
my input to get optimized geometry is appreciated. Please find below the input.
Best regards,
Antara
memory,20,m;
basis=6-31G**
zmat,ang;
C
X 1 1.0
C 1 r1 2 a1
H 1 r2 2 a1 3 a2
C 1 r3 2 a1 3 a3
C 1 r4 3 a4 2 a2
C 1 r4 3 a4 2 a3
C 3 r4 1 a4 2 a2
C 3 r4 1 a4 2 a3
C 8 r3 3 a5 6 a3
C 9 r3 3 a5 7 a3
H 5 r5 1 a5 2 a2
H 5 r5 1 a5 2 a3
H 6 r5 1 a5 5 a2
H 7 r5 1 a5 5 a2
H 10 r5 8 a5 6 a2
H 11 r5 9 a5 7 a2
H 10 r5 8 a5 3 a2
H 11 r5 9 a5 3 a2
end
r1=2.850
r2=3.940
r3=1.405
r4=1.424
r5=1.085
a1=90.0
a2=0.0
a3=180.0
a4=60.0
a5=120.0
rhf;
wf,63,4,3;
label1;
multi;
occ,16,6,11,3;
close,16,0,11,0;
wf,63,4,3;state,1;
natorb,ci,print;
if(status.le.0) then
goto,label1,[-1],[3]
endif
optg;
******************************************************************
Antara Dutta
Emerson Center for Scientific Computation
& Deptt. of Chemistry,
Emory University,
Atlanta, GA 30322, USA.
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