[molpro-user] RASSCF question

[Toru Shiozaki]

Dear Susana,
I must admit that I am not quite sure on what you meant, but could you
look into the following input. Please note that you can use multiple
restrict cards. I am not sure about the validity of the input itself;
just tried to reproduce the occupation pattern you wrote.
Best wishes,
Toru

> {multi;
> occ,10,4,4,1;closed,5,0,0,0;
> config;
> restrict,0,0,6.1;
> restrict,1,2,1.2
> restrict,0,0,2.2
> restrict,3,4,1.3,2.3
> restrict,0,1,7.1,8.1,9.1,10.1,3.2,4.2,3.3,4.3,1.4;
> wf,16,1,0;state,5;
> wf,16,2,0;state,3;
> wf,16,3,0;state,4;
> wf,16,4,0;state,4;
> }

The resulting CI vectors are:

  CI vector for state symmetry 1
 ==============================

 00000 2000 2200 0      0.8966808   0.0061643  -0.1047604  -0.2239573   0.3648961
 00000 /00\ 2200 0     -0.2519046   0.0006843  -0.0979573   0.4314486   0.8598315
 00000 2000 2/\0 0      0.0263621   0.8332025  -0.5131840   0.1572227  -0.1301782
 00000 /0\0 2200 0      0.3554805   0.0123365   0.3575816   0.8211302  -0.2671196
 00000 2000 2/0\ 0     -0.0574813   0.5527527   0.7669216  -0.2532953   0.1970107

 TOTAL ENERGIES                      -113.84327683  -113.60296936  -113.52050733
                                     -113.48096256  -113.43416673

 CI vector for state symmetry 2
 ==============================

 00000 2000 2/00 \     -0.0064177  -0.0157999   0.9971839
 00/00 \000 2200 0      0.7386231   0.6739292   0.0155015
 0/000 \000 2200 0     -0.6740877   0.7385921   0.0075391
 000/0 \000 2200 0      0.0001163  -0.0002676   0.0610288

 TOTAL ENERGIES                      -113.53417877  -113.49060513  -113.39943898

 CI vector for state symmetry 3
 ==============================

 0000/ 2000 2\00 0      0.0032786   0.0060086  -0.3283441   0.9442299
 000/0 2000 2\00 0      0.0037732   0.0114936   0.9437089   0.3279408
 00/00 2000 2\00 0      0.7562118   0.6537784  -0.0083078  -0.0098245
 0/000 2000 2\00 0     -0.6537945   0.7558290  -0.0050681  -0.0039168

 TOTAL ENERGIES                      -113.63565941  -113.59431935  -113.49390411
                                     -113.46577598

 CI vector for state symmetry 4
 ==============================

 00000 /000 220\ 0      0.0005573   0.0012392   0.5501472   0.8350661
 00000 /000 22\0 0     -0.0016270   0.0117588   0.8349719  -0.5500941
 00000 20/0 2\00 0      0.7980470   0.6025459  -0.0054548   0.0021639
 00000 200/ 2\00 0     -0.6025526   0.7979950  -0.0090500   0.0051844

 TOTAL ENERGIES                      -113.73055800  -113.57539630  -113.50133977
                                     -113.41330815



On Jun 2, 2011, at 7:57 PM, Susana Gomez wrote:

> Dear Molpro users,
> 
>  I am trying to calculate some valence and the low-lying Rydberg states of
> formaldehyde. This is part of my input:
> 
> -----------------------------------
> multi;
> occ,10,4,4,1;closed,2,0,0,0;
> 
> config;
> 
> restrict,0,1,7.1,8.1,9.1,10.1,3.2,4.2,3.3,4.3,1.4;
> wf,16,1,0;state,5;
> wf,16,2,0;state,3;
> wf,16,3,0;state,4;
> wf,16,4,0;state,4;
> orbital,2140.2
> natorb, ci, print=10;
> ------------------------------------
> 
> 
> The Rydberg states are described as single excitations to the virtual
> orbitals given in the "restrict" part but, with this input, I m also
> getting high-lying Rydberg states that I am not interested in.
> 
> 
> I just want to calculate the low-lying Rydberg states coming from single
> excitations from three of the occupied orbitals (1b1, 1b2 and 2b2), that
> is,
> the following configurations:
> 
> (3a1, 4a1, 5a1)^6 (1b1)^1 (1b2, 2b2)^4 (7a1-10a1, 3b1-4b1, 3b2-4b2, 1a2)^1
> 
> 
> and
> 
> (3a1, 4a1, 5a1)^6 (1b1)^2 (1b2, 2b2)^3 (7a1-10a1, 3b1-4b1, 3b2-4b2, 1a2)^1
> 
> So, my question is: How can I further restrict the calculation to include
> 
> just excitations from the 1b1, 1b2 and 2b2 occupied orbitals to the above-mentioned virtual orbitals?
> 
> 
> If someone could help me, I would be very thankful.
> 
> Thanks a lot and best regards,
> Susana
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