Molcas Forum

jingslaw

Member

Registered: 2019-12-24

Posts: 3

the format of molecular orbitals in rasscf calculation output

When the tag "Number of basis functions" is small, say 240 for example. The output of molecular orbitals in rasscf is

      Orbital            1         2         3         4         5         6         7         8         9        10
      Energy       -3.8082   -3.8082   -3.8081   -3.8076   -3.8076   -0.9721   -0.6355   -0.6308   -0.6068   -0.6005

    1 CE1   6s     -0.0000   -0.0000   -0.0000   -0.0000    0.0000    0.9801    0.0603    0.0001    0.0462   -0.0000
    2 CE1   *s      0.0000    0.0002    0.0000   -0.0000    0.0001   -0.1114   -0.0607   -0.0001   -0.0550    0.0000
    3 CE1   *s      0.0000    0.0000    0.0000    0.0000    0.0000    0.0304    0.0018    0.0000    0.0021   -0.0000
    4 CE1   *s     -0.0000   -0.0000   -0.0000   -0.0000    0.0000   -0.0906   -0.0087   -0.0000   -0.0102    0.0000
    5 CE1   *s     -0.0000   -0.0000   -0.0000    0.0000   -0.0001    0.0895   -0.0075   -0.0000    0.0013    0.0000
    6 CE1   *s     -0.0000   -0.0001   -0.0000    0.0000    0.0000    0.0529    0.0463    0.0000    0.0390   -0.0000

but when the core is a bit larger,  "Number of basis functions" equals to 531 in my work, the output change to this format:

      INDEX  OCCUPATION  COEFFICIENTS ...
          1   -2.7093                                                                                                                     
                33 CE1   *d1-( 0.3119)  51 CE1   *d2+(-0.9465)                                                                            
          2   -2.7091                                                                                                                     
                27 CE1   *d2-(-0.7890)  33 CE1   *d1-( 0.5708)  51 CE1   *d2+( 0.1932)                                                    
          3   -2.7091                                                                                                                     
                27 CE1   *d2-(-0.6029)  33 CE1   *d1-(-0.7323)  39 CE1   *d0 ( 0.1679)  51 CE1   *d2+(-0.2566)

       
I am wondering what's the different of these two format, which means the second calculation meets some problems? or just the basis function is too bigger and makes the output complicated?

And what can I do if I just want all the output suit the first format?
Because the first format is suitable for program handling and analyzing. I think i should change the print level, but the guides about tag PRINt confused me a lot.

I am really apprecite if anyone could tell me the way to change the second format output to the first one.
Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: the format of molecular orbitals in rasscf calculation output

Check the ORBAppear keyword. Default is FULL for 256 or fewer orbitals, COMPACT for more.

But for program handling it's much better to use the RasOrb, molden or h5 files.

jingslaw

Member

Registered: 2019-12-24

Posts: 3

Re: the format of molecular orbitals in rasscf calculation output

ok, thanks! I will check this tag.

Actually i have write some code to pick up some orbital coeffecient i cocerned in this coefficient matrix in format 1.  I will have a look on RasOrb, molden or h5 files. But anyway, i really need is the matrix formation, i hope my code is powerfull enough to handle the matrix in all these files, LOL.

Thanks again! And Merry Christmas！:)