[molpro-user] Mrci reg

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Fri May 1 05:53:22 BST 2009

Dear all,
I am doing MRCI calculations on Boron cluster,I am unable to rationalise some of the results obtained.The following geometry has 'cs' geometry and I am doing MRCI calculations using cas space (7,8).I am calculating four excited states,they having the following symmetry representations.First,second and third excited states have A' symmetry and fourth excited state has A'' symmetry.
The following is the in put for the calculation

  !Distortion along normal mode N   3 by + 0.500 Q
 ***,coupling constants
 basis = aug-cc-pvtz
 geomtyp = xyz
 geometry = {5,
  b       0.000000       0.006073       0.687943
  b       0.000000       1.619913       0.526295
  b       0.000000       0.781043      -0.848550
  b       0.000000      -0.811863      -0.880738
  b       0.000000      -1.595165       0.515051

The excitation energies I am getting are
First state energy           -123.58067875
Second state energy       -123.53628523
Third state energy          -123.50008016
 Fourth state energy       -123.51070020 

The third state energy should be higher than the fourth state energy (forget about the negative charge).But I am not getting that.The fourth state energy should be around -123.47 .I don't know where I am doing mistake.Can any one help me in fixing the problem.Please excuse me if I am doing any fundamental mistake.

                 Thank you,                              
                          S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad

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