NBO 6.0 NRT calculation problems

NBO 6.0 NRT calculation problems

Postby ZFL » Mon Jan 15, 2018 7:35 am

hello,it is my gaussian input file,
# B3LYP/6-31G* pop=NBO6read

Title Card Required

0 3
C 1.78653500 0.90613900 -0.00033300
C 1.53132300 -0.50148100 0.00004100
C 0.74693500 1.82659100 -0.00001700
C -0.57980300 1.40525800 0.00033800
C -0.88831000 0.01448800 -0.00011400
C 0.17280400 -0.91514900 -0.00035600
S -2.52318200 -0.52797000 0.00002700
C 2.57441100 -1.43806800 0.00026900
H 2.81506100 1.25015000 -0.00067900
H 0.97147700 2.88747700 -0.00006600
H -1.39350200 2.11903900 0.00080600
H -0.06499500 -1.97231700 -0.00085600
H 3.61019300 -1.12250900 0.00072500
H 2.36931000 -2.50100000 0.00066600

$NBO NRT $END


but nbo outfile:
NATURAL RESONANCE THEORY ANALYSIS:

Maximum reference structures : 20
Maximum resonance structures : 300
Memory requirements : 11444808 words of 99275923 available

TOPSTR: too many structures; consider setting NRTRES > 300 or NRTCHG < 1
Maximum scratch memory used by GENNBO was 957851 words

I've tried changing the number ofNRTRES=1000 and NRTCHG=0 ,but it isn't making any difference. I still get the same error message.

Could someone help please?

Thanks
zfl
ZFL
 
Posts: 1
Joined: Mon Jan 15, 2018 6:34 am

Re: NBO 6.0 NRT calculation problems

Postby ericg » Tue Jan 16, 2018 5:29 pm

I suspect that you are using an older version of NBO6. Download and install the most recent version of NBO. The calculation works for me using:

$nbo nrt nrtref=50 memory=2gb $end

Eric
ericg
 
Posts: 298
Joined: Sat Dec 29, 2012 9:31 am


Return to General NBO Discussion

Who is online

Users browsing this forum: No registered users and 3 guests