Subject: help with nbo analysis in g94

From: [email-masked] (Jennie Weston)
Date: Wed, 6 Nov 1996 17:36:48 +0100 (CET)

Hello everybody,

I have a little problem with the nbo implementation in gaussian94.
According to the NBO manual, in order to do matrix element deletions,
i need to use a non-standard gaussian input stream. Well, i have an
nbo manual version 3.0, which describes the implementation in gaussian88.
The code has changed a little since then........
I managed to get the manual's example working for a normal nbo analysis,
but when it enters the link to calculate the matrix deletion, my job
dies wanting a g94-5262.nbo file. Does any Guru out there know how to
induce the program to write this file? Or is there a simpler way to do
this? A working example file would be AWFULLY nice.......

Thanks....

J. Weston.
Reply to [email-masked] to save bandwidth

Here's the error msg:

 Leave Link  303 at Wed Nov  6 17:29:24 1996, MaxMem=    6000000 cpu:       0.6
 (Enter /home/u3/tmp/g94/l401.exe)
 Projected INDO Guess.
open(/work/ge91/ge91.5257/g94-5262.nbo): No such file or directory
apparent state: unit 48 named 
lately reading direct unformatted external IO
*** Execution Terminated (2) ***
---------

Here's my version of the manual's input example (See manual pg 98 for orig):
it dies with 6/40=2/7(1); it works through 6/7=2,8=2,9=2,10=2,19=1,28=1,40=1/1,7;
----
$ RunGauss
#P NONSTD
 1/38=1/1;
 2/12=2,17=6,18=5/2;
 3/5=5,11=1,25=1,30=1/1,2,3;
 4/7=1/1;
 5/5=2,32=1,38=4/2;
 6/7=2,8=2,9=2,10=2,19=1,28=1,40=1/1,7; 
 6/40=2/7(1);    
 99/5=1,9=1/99;
 5/7=1,13=1/2;
 6/40=3/7(-3);
 
methylamin

0 1
c
n       1       cn
h       1       ch      2       tet
h       1       ch      2       tet     3       120.    0
h       1       ch      2       tet     3       240.    0
h       2       nh      1       tet     3       60.     0
h       2       nh      1       tet     3       300.    0

cn      1.47
ch      1.09
nh      1.01
tet     109.4712

$NBO $END
$DEL NOSTAR $END

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