- I am trying to run an optimization (with NBO) calculation using gaussian 09. Using following condition for LaCoO3 perovskite material.
%nprocshared=3
%mem=54MW
%chk=C:\G09W\Scratch\gv12_23_2021_14_54_47\Preview_crsra.chk
# opt=gdiis b3lyp/lanl2dz pop=nbo geom=connectivity
- i got the error like this
Analyzing the SCF density
Job title: LaCoO3 NBO 12
Storage needed: 15461 in NPA, 20424 in NBO ( 56622996 available)
Subroutine NAOANL could not find a f-type valence orbital on atom La 1.
IVAL : 1 1 1 1 M : 1 LA : 1
Error
Error termination via Lnk1e in C:\G09W\l607.exe at Thu Dec 23 13:18:52 2021.
Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
anyone has an Idea how to fix it?
thanks
Dear S . Jayapandi ,
I have done some test calculations, and it seems the LANL2DZ basis set for La is too small to allow NBO analysis. It lacks high angular momentum basis functions, which explains the error message you got of "could not find a f-type valence orbital on atom La 1".
The problem is not in how you defined the chk or so, but in the size of the basis set itself. From the tests I have done, the def2svp basis set (and the larger def2tzvp) can be used to perform NBO analyses with La. Thus, my recommendation is that you change you basis set to one of those, and the problem should vanish. To reduce computational cost a bit, you may want to optimize with the def2svp and then perform the single point and NBO analysis with the larger def2tzvp.
Hope you find it helpful
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