Missing orbitals in RASSCF output file

Posted by Julien Lejeune on June 16, 2010 at 15:34:13:

Dear Molcas team and Molcas users,

I noticed some odd issue I cannot fix: in some of my RASSCF calculations, there are 'missing' orbitals in the output file, like this for instance:

--------------------------------

18 -0.8851 2.0000
[coefficients]

19 -0.8730 2.0000
[coefficients]

21 0.0000 0.0514
[coefficients]

23 0.0000 0.0000
[coefficients]

--------------------------------

As you can see, there are 'holes' in the printout of the orbitals of my CAS, but only in the output file (the RasOrb file is ok). The rest of the orbitals looks ok.

Has someone ever experienced such a phenomenon? I am using the 7.0 version of Molcas at the moment.

Regards,

Julien.

Follow Ups:

Re: Missing orbitals in RASSCF output file Jose Luis Pascual 13:59:22 10/22/10 (0)
Re: Missing orbitals in RASSCF output file Valera Veryazov 16:47:58 6/16/10 (1)
- Re: Missing orbitals in RASSCF output file Julien Lejeune 11:20:18 6/17/10 (0)

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Comments:
: Dear Molcas team and Molcas users, : I noticed some odd issue I cannot fix: in some of my RASSCF calculations, there are 'missing' orbitals in the output file, like this for instance: : -------------------------------- : 18 -0.8851 2.0000 : [coefficients] : 19 -0.8730 2.0000 : [coefficients] : 21 0.0000 0.0514 : [coefficients] : 23 0.0000 0.0000 : [coefficients] : -------------------------------- : : As you can see, there are 'holes' in the printout of the orbitals of my CAS, but only in the output file (the RasOrb file is ok). The rest of the orbitals looks ok. : Has someone ever experienced such a phenomenon? I am using the 7.0 version of Molcas at the moment. : Regards, : Julien.

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