NBOPro6/G09W issue

NBOPro6/G09W issue

Postby gbreton » Fri Sep 25, 2015 8:47 am

hello,

I have installed G09W Revision-D.01 and NBOPro6. I can run the tests provided with the NBO program in G09W just fine. In these tests, the G09W program is, from what I understand, acting as an interface and simply sending the calculation over to the NBO program (by virtue of calling up the "external="gaunbo6.bat" interface. This is all fine and good, but at some point I would like to be able to do some minimizations with deletions enforced. If I simply copy the file from http://nbo6.chem.wisc.edu/tut_del.htm:

# rhf/6-31g* pop=nbo6del nosymm opt

Geometry optimization of cis-1,2-difluoroethene (no CF*s)

0 1
C
C 1 CC
F 1 CF 2 CCF
F 2 CF 1 CCF 3 0. 0
H 1 CH 2 CCH 3 180. 0
H 2 CH 1 CCH 4 180. 0

CC 1.34
CF 1.33
CH 1.08
CCF 120.
CCH 120.

$nbo $end
$choose
lone 3 3 4 3 end
bond d 1 2 s 1 3 s 1 5 s 2 4 s 2 6 end
$end
$del delete 2 orbitals 19 21 $end

and try to run from within G09, it fails with the following error:


Writing Wrt12E file "C:\G09W\Scratch\gxx.EUF"
Gaussian matrix elements Version 1 NLab= 7 Len12L=4 Len4L=4
Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file.
Write OVERLAP from file 514 offset 0 to matrix element file.
Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file.
Write CORE HAMILTONIAN BETA from file 515 offset 2080 to matrix element file.
Write KINETIC ENERGY from file 516 offset 0 to matrix element file.
Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file.
Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file.
Array DIP VEL INTEGRALS on file 572 does not exist.
Array R X DEL INTEGRALS on file 572 does not exist.
Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file.
Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file.
Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file.
Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file.
Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file.
No 2e integrals to process.
CreateProcess failed


I'm not sure where the problem is coming from. I suspect it may have something to do with "ensuring that the path to gaunbo6 is included in the path environment variable." But, being dense in these matters, I'm not sure where/how to even set this path.

So two questions:

1. What would be your best guess as to why the calculation is failing?
2. If it is a path problem, how do I rectify that in terms a simpleton such as myself can understand?

Thanks, as always, for your help!

Gary
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Re: NBOPro6/G09W issue

Postby ericg » Sat Sep 26, 2015 8:20 am

Gary,

Did you attempt this calculation with "external=gaunbo6.bat" included in the route?

# rhf/6-31g* external=gaunbo6.bat pop=nbo6del nosymm opt

It appears that the NBO process is never executed, which suggests that gaunbo6.bat is not being processed.

Eric
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Re: NBOPro6/G09W issue

Postby gbreton » Sun Sep 27, 2015 5:27 am

Thanks for considering my problem. I tried as you suggested and the calculation quickly failed:

--------------------------------------------------------
# rhf/6-31g* external=gaunbo6.bat pop=nbo6del nosymm opt
--------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
31g* external=gaunbo6.bat pop=nbo6del no
'
Last state= "GCL"
TCursr= 3656 LCursr= 29
Error termination via Lnk1e in C:\G09W\l1.exe at Sun Sep 27 12:28:50 2015.
Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1
gbreton
 
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Re: NBOPro6/G09W issue

Postby ericg » Sun Sep 27, 2015 6:55 am

Perhaps gaunbo6.bat needs to be in double quotes?

# rhf/6-31g* external="gaunbo6.bat" pop=nbo6del nosymm opt

This is how the script is specified in the Gaussian test jobs that are distributed with NBO6W.

Eric
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Re: NBOPro6/G09W issue

Postby gbreton » Sun Sep 27, 2015 9:19 am

ugh. I should have noticed the lack of quotes when I ran the test! Yes, that worked like a charm. Thanks so much for your help.
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Re: NBOPro6/G09W issue

Postby ericg » Sun Sep 27, 2015 10:25 am

Great! Glad it worked.

Eric
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Re: NBOPro6/G09W issue

Postby salcordris » Mon Sep 12, 2016 4:28 pm

Hey all,

I have the same problem, but putting in qoutes don't work for my case. The testfiles just dont work and i get the same error as mentioned. What can I do to solve this problem?
salcordris
 
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