Molcas Forum

wull

Member

Registered: 2016-11-15

Posts: 5

[SOLVED] How to print out the every "Wave function printout:" section?

Dear all,
    When I perform a geometry optimization by using ALASKA AND SLAPAF, there is usually one initial "Wave function printout:" (see below). Sometimes it is not the case for a changed geometry. Therefore, I want to check the conf/sym for every optimized geometry to insure the relaxed excited state. So, what should I do to realize this?
    Thank you!

     

************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************

      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.

      printout of CI-coefficients larger than  0.05 for root  1
      energy=    -921.768057
      conf/sym  111111111     Coeff  Weight
           159  u222u2000  -0.93245 0.86947
          2536  u220u2002  -0.17071 0.02914
          2629  u2duu20du   0.07971 0.00635
          2817  u2udu20ud   0.10140 0.01028
          2851  uu2du2u0d  -0.08161 0.00666
          2910  u202u2020  -0.14025 0.01967
          3050  uud2u2du0   0.05043 0.00254
          3052  uud2u2ud0   0.08326 0.00693
          5964  u2uuu20dd  -0.10199 0.01040

      printout of CI-coefficients larger than  0.05 for root  2
      energy=    -921.645903
      conf/sym  111111111     Coeff  Weight
           352  u2220200u   0.05132 0.00263
           448  u22du200u   0.60575 0.36694

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,201

Re: [SOLVED] How to print out the every "Wave function printout:" section?

Define the environment variable MOLCAS_REDUCE_PRT to NO, either in the submitting script or in the input, for example:

>>> Export MOLCAS_REDUCE_PRT=NO

&GATEWAY
...

If you want this to be the default for every calculation, you can add "MOLCAS_REDUCE_PRT=NO" (without the quotes) to your ~/.Molcas/molcasrc file.

wull

Member

Registered: 2016-11-15

Posts: 5

Re: [SOLVED] How to print out the every "Wave function printout:" section?

Very thanks for your helpful advice. The problem has been perfectly solved!

Define the environment variable MOLCAS_REDUCE_PRT to NO, either in the submitting script or in the input, for example:

>>> Export MOLCAS_REDUCE_PRT=NO

&GATEWAY
...

If you want this to be the default for every calculation, you can add "MOLCAS_REDUCE_PRT=NO" (without the quotes) to your ~/.Molcas/molcasrc file.