# [molpro-user] transition dipole moment calculations

Jayashree yfpjaya at gmail.com
Mon Feb 7 22:46:24 GMT 2011

```Hi all,
The transition between X state and A state of methoxy free radical is dipole
allowed, and I expect that the value of <2.1|DMZ|1.1> to be non-zero (in
fact, a sizeable number). Instead I find it to be almost zero (of the order
of 1.0e-8). Here is the input I am using and I would appreciate any comments
or suggestions for carrying out the transition dipole moment calculations
between the two states.

basis=6-311+G(2d,2p)
geometry={Angstrom;
c;
o,c,oc;
h1,c,h1c,o,h1co;
h2,c,h2c,o,h2co,h1,dih1;
h3,c,h3c,o,h3co,h1,dih2}
oc=         1.39486910,
h1c=         1.08983690,
h2c=         1.08983690,
h3c=         1.08983690,
h1co=       109.89813220,
h2co=       109.89813220,
h3co=       109.89813220,
dih1=       120.00000001,
dih2=       239.99999999

{uhf;occ,7,2;open,7.1;wf,17,1,1}
{casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,1,1; state,1}
{rs2;option,nstati=2}
geometry={Angstrom;
c;
o,c,oc;
h1,c,h1c,o,h1co;
h2,c,h2c,o,h2co,h1,dih1;
h3,c,h3c,o,h3co,h1,dih2}
{casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,2,1; state,1}
{rs2;option,nstati=2}
{casscf;maxiter,40;occ,9,3;closed,5,1;wf,17,2,1;
state,1;wf,17,1,1;state,2;tran,dm}
{table,trdmx,trdmy,trdmz}
{rs2;wf,17,1,1;state,1,2;option,nstati=2}

Thanks,
--
Jayashree
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```