How to get .molden or .fchk from PSIMRCC?

1

Hi,

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')

or

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

2

What is the error that you see?

3

error:

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

my input:

molecule o2 {
   0 3
   O
   O 1 2.265122720724
   units au
}
set {
   basis cc-pvtz
   MOLDEN_WRITE true
}
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')
4

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.

5

psi4 (1:0.3-5)
https://packages.ubuntu.com/xenial/psi4

6

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 https://github.com/psi4/psi4/issues/960.) 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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