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nutjunkie / IQmol

IQmol is an open source molecular editor and visualization package
GNU General Public License v3.0
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NBOs in IQmol #41

Closed felixplasser closed 3 years ago

felixplasser commented 4 years ago

Hi, I was playing around with NBOs a bit recently. It looks like it is possible to write NBOs to the fchk file with the following input.

$rem
method          hf
basis           cc-pvtz
nbo             2
gui             2
$end

$molecule
0 1
O
H 1 0.95
H 1 0.95 2 104.5
$end

The fchk file contains the following NBO-related labels:

Alpha NBO coefficients                     R   N=         580
Beta NBO coefficients                      R   N=         580
Alpha NBO occupancies                      R   N=          10
Beta NBO occupancies                       R   N=          10
NBO Ground State(/,' Begin NBO analysis for TDA excited state ',i2,/)   I                0

But IQmol only finds the Canonical Orbitals under Surfaces and I am not able to look at the NBOs.

Cheers, Felix

P.S. There is some more info, on ticket 2244 on jubilee

felixplasser commented 3 years ago

I looked at this some more and it seems like the problem is related to the last statement (/,' Begin NBO analysis for TDA excited state ',i2,/) Everything works if I delete that. This looks like a misplaced fortran formatting statement. Let's see if I can locate that in the Q-Chem source...

felixplasser commented 3 years ago

It looks like this is fixed with 34654 on jubilee.