Error using CHOOSE for NBO 3 in g16

Error using CHOOSE for NBO 3 in g16

Postby jenclark » Sat Mar 02, 2019 1:59 pm

Gaussian 16, Revision A.03
MacOSX 10.11.6, 2.9 GHz Intel Core i5 (only tried on Linux hpc at NCSU)

I'm trying to use the CHOOSE keyword for NBO, but g16 won't complete a simple example I found online.
https://www.chem.wisc.edu/%7Enbo5/tut_ch.htm
I've tried capitalizing all the terms and removing the lone section but I get the same result. If I remove the CHOOSE section then it works.

Output Error:
NATURAL BOND ORBITAL ANALYSIS:
Error in input of bond orbitals:
Keyword for orbital type is not LONE, BOND, or 3CBOND (read `4 ‘)

g16 input:

#HF/6-31G* pop=NBORead

equilateral H2O triangle, equidistant (1.15 A) from central C

0 1
C
H 1 dist
H 1 dist 2 120.
O 1 dist 3 120. 2 180.

dist 1.15

$NBO $END
$CHOOSE
lone
4 2
end
bond
s 1 2 s 1 3 d 1 4
end
$END
*space*
jenclark
 
Posts: 1
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Re: Error using CHOOSE for NBO 3 in g16

Postby ericg » Fri Apr 19, 2019 2:08 pm

I'd encourage you to contact Gaussian about this issue. We don't support 1990-vintage NBO 3.1 any longer. (The $CHOOSE keylist you give here looks fine to me.)

Eric
ericg
 
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Joined: Sat Dec 29, 2012 9:31 am


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