Errors when using $CHOOSE for selection of alternative Lewis

Errors when using $CHOOSE for selection of alternative Lewis

Postby clairesheep » Fri Feb 24, 2017 2:05 pm

Hello!

I'm new here. I have been having issues with using the $CHOOSE keyword to select an alternative lewis structure to the one chose by default when NBO analysis is run. Attached is my input file (also reproduced below) and my output file (they are attached as text files). I've been struggling with this for a while now and would really appreciate some help. I am using NBO 3.0 on G09.

All the best to everyone running calculations.

Claire

%nprocshared=4
%mem=16GB
%chk=monoboraneanionnew_nbo.chk
#p wb97xd/6-311++g(2d,p) guess=read geom=checkpoint pop=nboread

monoboraneanionnew_nbo2

-1 1

$nbo
$end
$choose
alpha
lone
7 1 1 1 end
bond
s 1 7 s 1 9 s 1 13 s 2 7 s 2 3 s 2 17 s 2 21 s 3 4 s 3 5 s 3 6 s 7 8 s 9 10 s 9 11 s 9 12 s 13 14 s 13 15 s 13 16 s 17 18 s 17 19 s 17 20 s 21 22 s 21 23 s 21 24 end
$end
Attachments
monoboraneanionnew_nbo2 (2).txt
This is the output
(67.25 KiB) Downloaded 5 times
monoboraneanionnew_nbo2.txt
This si the input
(415 Bytes) Downloaded 5 times
clairesheep
 
Posts: 1
Joined: Fri Feb 24, 2017 1:53 pm

Re: Errors when using $CHOOSE for selection of alternative L

Postby ericg » Mon Jul 03, 2017 8:32 pm

Check the syntax for $CHOOSE in the NBO6 manual (posted on the NBO6 website). The NBO 3.1 syntax is identical to that of NBO6.

Note that you need an "END" to terminate ALPHA input. This is almost certainly the origin of the error message you encounter. And note that you are missing BETA input entirely (although NBO doesn't parse BETA input until later in the analysis).

Eric
ericg
 
Posts: 270
Joined: Sat Dec 29, 2012 9:31 am


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