[molpro-user] active space problem

[Peterson, Kirk]

Dear Dibyendu,

the default in molpro is to evidently not include the 5p orbitals into the active space, hence your error since it only includes the 2 sigma MOs from the 2 6s orbitals.  Since you’ve forced C2v symmetry with your choice of zmatrix, you need to add two orbitals each in symmetries 1, 2, and 3 for the 6 5p orbitals  (5pz, 5px, 5py).  Currently you’re also asking for 4 states of symmetry 1, but the Pi states will be in symmetries 2 and 3.  Try the following for 1 Sigma+ and 1 degenerate Pi state. Modify your MRCI input correspondingly.

{multi;occ,8,4,4,0
wf,18,1,0;state,1
wf,18,2,0;state,1
wf,18,3,0;state,1
orbital,ignore_error;
}

regards,

-Kirk

On Dec 22, 2017, at 2:47 AM, msds at iacs.res.in<mailto:msds at iacs.res.in> wrote:

Dear Molpro User and Developers:
 I am a beginer student  learning the molpro softwere.
 I was trying to obtain the potential energy curves of Rb_2 molecule for singlet segma and pi states. But it gives an error.  Beacause I unable to put the active space part. Although I have read molpro manual but I could not understand.

​I am attachig the input file and output file for Rb_2 system.

Can any one help me out the solution and suggest me how to choose active space for a diatomic system.

Thanks in advance
Dibyendu Sardar
Senior Research Fellow
Indian Association for the Cultivation
of Science, India



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