[molpro-user] geometry Optimization

[Antara Dutta]

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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