CCL:G: Printing natural orbital cube files in Gaussian 09 D.01
- From: "Kristjan Eimre"
<kristjan.eimre(-)empa.ch>
- Subject: CCL:G: Printing natural orbital cube files in Gaussian 09
D.01
- Date: Wed, 30 Oct 2019 10:23:17 -0400
Sent to CCL by: "Kristjan Eimre" [kristjan.eimre]![empa.ch]
Dear CCL community,
I am trying to extract natural orbital cube files for my Gaussian 09
(revision D.01) UHF broken-symmetry open-shell singlet calculation.
For H2 (with a separation of 2.0 ang, to make the system spin-polarized),
the instructions given in the manual of gaussian
(https://gaussian.com/population/) work well. The input I was
using is
~~~
%NProcShared=4
%Mem=8192MB
%chk=a.chk
#p uhf/6-311+G(d,p)
scf=(maxcycle=2048)
int=superfine
guess=(mix)
sp
h2
0 1
H 0.0 0.0 0.0
H 2.0 0.0 0.0
--link1--
%NProcShared=4
%Mem=8192MB
%chk=a.chk
# Guess=(Only,save,NaturalOrbitals) Geom=AllCheck ChkBasis
~~~
When I try to do the same thing for nonacene, I get the dreaded error of
(in gaussian output log):
~~~
..
Initial guess natural orbitals from previous density.
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)= -2551 Len= 937024 IPos= 0 Q=
47406787346360
dumping /fiocom/,
...
~~~
These are the things I tried that didn't work:
* Increasing memory considerably
* Using IOP(3/32=2)
* Using "Guess=(read,Save,Only,NaturalOrbitals) Geom=AllCheck
ChkBasis"
* Using "Guess=(Save,Only,NaturalOrbitals) pop=naturalorbitals
Geom=AllCheck ChkBasis"
* combinations of the previously mentioned points
Has anybody encountered and solved this problem? I saw somewhere that
updating to revision E could help but that's unfortunately not a
possiblity.
Best regards,
Kristjan Eimre