How to get .molden or .fchk from PSIMRCC?


Is it possible to write wfn as .molden or .fchk in PSIMRCC? I only get error

E, wfn = energy('psimrcc', return_wfn=True)
molden(wfn, 'mycalc.molden')


E, wfn = energy('psimrcc', return_wfn=True)
fchk(wfn, 'mycalc.fchk')

I need electronic structure (molden, wfn or wfx file) of 1Σ+g singlet oxygen (second excited state) and 1Δg (first excited state). Is there a better way?

Thank you for your attention

What is the error that you see?


Traceback (most recent call last):
  File "<string>", line 33, in <module>
TypeError: 'float' object is not iterable

my input:

molecule o2 {
   0 3
   O 1 2.265122720724
   units au
set {
   basis cc-pvtz
set mcscf {
   reference       rohf
   docc            [3,0,0,0,0,2,1,1]     
   socc            [0,0,1,1,0,0,0,0]      
set psimrcc {
   corr_wfn        ccsd                   
   frozen_docc     [1,0,0,0,0,1,0,0]      
   restricted_docc [2,0,0,0,0,1,1,1]     
   active          [0,0,1,1,0,0,0,0]      
   frozen_uocc     [0,0,0,0,0,0,0,0]      
   corr_multp      1                      
   follow_root     1
   wfn_sym         B1g                   
E, wfn = energy('psimrcc', return_wfn=True)
molden(wfn, 'mycalc.molden')

I’m not getting any error when I run this file on the dev version…

What version of Psi are you using? It should tell you right at the start of the output file, if you’re not sure.

psi4 (1:0.3-5)

The last date on the changelog is Jan. 2016, so you’re using a Beta version of Psi4, before 1.0. Version 1.1 is released, and version 1.2 is set to be released in under a month. (See I highly suggest you try an updated version of Psi4. Your bug will be fixed for certain in 1.2, and I would bet that it’s already fixed in 1.1, as well.

I’m not familiar with Linux, so I’m afraid I can’t help you figure out how to get an updated version.

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