NBO6 Error on Gaussian09W Rev.D01

NBO6 Error on Gaussian09W Rev.D01

Postby hiro » Wed May 28, 2014 10:17 pm

Dear all,

I tried to use "NBO6" keyowrd in Gaussian09W (Gaussian 09: IA32W-G09RevD.01 24-Apr-2013)
on WIndows7 System.

My input data is following,

#p b3lyp/6-31g(d) pop=(reg,nbo6read)

test
0 1
C 0 0.000 0.000 0.000
N 0 1.470 0.000 0.000
....
H 0 -2.95032 0.34471 -0.92097

$NBO PLOT FILE=NHC ARCHIVE $END

But, this job stopped with the error message,
--------------------
(Enter C:\G09W\l612.exe)
Running external command "gaunbo6 R"
input file "C:\G09W\Scratch\gxx.EIn"
output file "C:\G09W\Scratch\gxx.EOu"
message file "C:\G09W\Scratch\gxx.EMs"
fchk file "C:\G09W\Scratch\gxx.EFC"
mat. el file "C:\G09W\Scratch\gxx.EUF"

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 7875 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
------------------------------

What happened?
And, "gaunbo6.bat" is not included in our NBO6 package for Windows.
Is this file neccesary for NBO6 calculation on WIndows?
hiro
 
Posts: 5
Joined: Wed May 28, 2014 9:59 pm

Re: NBO6 Error on Gaussian09W Rev.D01

Postby ericg » Thu May 29, 2014 6:30 am

First, ensure that you have the "NBO 6.0 for Windows" distribution of NBO6. This distribution comes with the gaunbo6.bat batch script (in nbo6w\bin) that is required by G09W to externally execute the NBO program. (I believe that one of the older distributions of NBO6 failed to include gaunbo6.bat. If gaunbo6.bat is indeed missing, download the most recent version of NBO from https://software.wisc.edu/cgi-bin/chemi ... mistry.cgi. Use the download code that was e-mailed to you when you purchased your license.)

Second, ensure that a copy of gaunbo6.bat is placed in the G09W folder. G09W will look for the batch script in this folder.

Third, add External="gaunbo6.bat" to the route section of the G09W input file.

Eric
ericg
 
Posts: 265
Joined: Sat Dec 29, 2012 9:31 am

Re: NBO6 Error on Gaussian09W Rev.D01

Postby hiro » Thu May 29, 2014 10:45 am

Thank you for prompt &kind answer.
Our university has recently obtained site license of NBO6 WIndows version from the web site.
The professor of organic chemistry in our university has downloaded the NBO6 program package for windows,
and we sharedthe programs. OK, I will confirm our professor of organic chemistry about "gaunbo6.bat" file.
hiro
 
Posts: 5
Joined: Wed May 28, 2014 9:59 pm


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