Error in NBO

Error in NBO

Postby akshay » Fri Sep 12, 2014 4:52 am

Hello everyone

I have linked the NBO 5 with Gamess 2010. But after runing the sample file, in the output log file, the occupanices in NPA are zero. I am not able to understand that what went wrong. The sample file is :

$contrl scftyp=rhf runtyp=energy coord=zmt $end
$basis gbasis=n21 ngauss=3 $end
$data
Methylamine...RHF/3-21G//Pople-Gordon standard geometry
Cs

C
N 1 1.47
H 1 1.09 2 109.4712
H 1 1.09 2 109.4712 3 120. 0
H 1 1.09 2 109.4712 3 240. 0
H 2 1.01 1 109.4712 3 60. 0
H 2 1.01 1 109.4712 3 300. 0
$end
$nbo $end
akshay
 
Posts: 2
Joined: Fri Sep 12, 2014 3:45 am

Re: Error in NBO

Postby ericg » Sun Sep 14, 2014 2:23 pm

The NBO5 interface generally functions with a specific revision of GAMESS, so you apparently have a copy of NBO 5 that doesn't work with 2010 GAMESS. We're not actively maintaining NBO 5 now. I recommend that you upgrade to NBO 6.

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


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