Re: Missing orbitals in RASSCF output file

Posted by Jose Luis Pascual on October 22, 2010 at 13:59:22:

In Reply to: Missing orbitals in RASSCF output file posted by Julien Lejeune on June 16, 2010 at 15:34:13:

Hi all

I have noticed this same thing but using MOLCAS 7.4.

I have noticed it when running systems with only one active electron. If I use a number of active orbitals
(say, n) and make an state averaging for less than n roots, then there are orbitals that do not appear
in the printout.

Thanks a lot

Jose

: 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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Comments:
: Hi all : I have noticed this same thing but using MOLCAS 7.4. : I have noticed it when running systems with only one active electron. If I use a number of active orbitals : (say, n) and make an state averaging for less than n roots, then there are orbitals that do not appear : in the printout. : Thanks a lot : Jose : : : 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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