No energy output for ch3nh2.inp (gamess/nbo6)

No energy output for ch3nh2.inp (gamess/nbo6)

Postby tnagata » Sat Jul 26, 2014 12:46 am

I am trying to run NBO6 with GAMESS (2013May01) on Mac OS X. I purchased a Mac OS X binary of NBO6, and build the NBO-ready version of GAMESS by use of gfortran 4.7.1. Running the sample input ch3nh2.inp looked successful, except that no "energy" values are printed. For example, the "NATURAL POPULATIONS" section looks as follows in my output:
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy
------------------------------------------
1 C 1 s Cor( 1s) 1.99900
2 C 1 s Val( 2s) 1.09034
3 C 1 s Ryd( 3s) 0.00067
...

Whereas the ch3nh2.arc file contains lines as follows:
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
-------------------------------------------------------
1 C 1 s Cor( 1s) 1.99900 -11.04185
2 C 1 s Val( 2s) 1.09034 -0.28182
3 C 1 s Ryd( 3s) 0.00067 1.95523
...

In the section "NATURAL BOND ORBITALS (Summary):", both the "Energy" and "Principal Delocalization" columns are missing. In my output:
NATURAL BOND ORBITALS (Summary):
NBO Occupancy
----------------------------------------
Molecular unit 1 (CH5N)
------ Lewis ---------------------------
1. CR ( 1) C 1 1.99900
2. CR ( 1) N 2 1.99953
...

In ch3nh2.arc:
NATURAL BOND ORBITALS (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
===============================================================================
Molecular unit 1 (CH5N)
------ Lewis --------------------------------------
1. CR ( 1) C 1 1.99900 -11.04185 25(v),26(v),24(v),22(v)
2. CR ( 1) N 2 1.99953 -15.25949 16(v),18(v),27(v),28(v)
...

Is this behavior expected? If so, how can I get the energies (and delocalizations) printed out?
Thank you in advance.

Toshi Nagata
tnagata
 
Posts: 2
Joined: Sat Jul 26, 2014 12:24 am

Re: No energy output for ch3nh2.inp (gamess/nbo6)

Postby ericg » Wed Jul 30, 2014 2:28 pm

Toshi,

I just rebuilt GAMESS (1-May-2013 R1, downloaded today) on OSX with gfortran 4.7.1 and didn't encounter a problem. NBO is clearly not getting the Fock matrix in your calculation.

Did you make any change to the ch3nh2.inp file? Do you have a recent copy of GAMESS?

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

[Solved] Re: No energy output for ch3nh2.inp (gamess/nbo6)

Postby tnagata » Wed Jul 30, 2014 10:26 pm

Dear Eric,

Thank you for your comment. I downloaded again the GAMESS source and rebuilt the executable. Now I am getting the correct results, with energies and delocalization information printed as in the sample output.

I am still wondering what was wrong with my previous trials, but for now I can proceed with the new installation.
Thank you for your help, and thank you for your efforts on maintaining GAMESS/NBO6.

Toshi Nagata
tnagata
 
Posts: 2
Joined: Sat Jul 26, 2014 12:24 am


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