NBOview2 syntax error

NBOview2 syntax error

Postby greg1111 » Wed Aug 02, 2017 9:33 pm

I don't know if this is actually a bug. But here is the situation. I am able to get NBO View2 to work when I run a test on methylamine using jaguar to generate the plot files. However, on the system on which I am studying, I am getting an "list-directed I/O syntax error" on file filename.31 after I run NBOVIew2 and enter the file name at the prompt. it is a big system with about 100 atoms. NBO 6.0 seems to be running okay.
greg1111
 
Posts: 1
Joined: Wed Aug 02, 2017 9:24 pm

Re: NBOview2 syntax error

Postby ericg » Wed Aug 16, 2017 9:14 am

Edit FILE31 and examine the Cartesian coordinates of the atoms. They are listed with atomic numbers near the top of this text file.

If you see a coordinate reported as "************", then the value of that coordinate exceeds the F12.9 edit descriptor of the Fortran format statement. The missing decimal value here will surely cause NBOView to fail.

There are potentially two ways to avoid this problem:

(1) It may be that the center of mass for your system lies far from the origin so that, say, all of your x coordinate values exceed 100 Angstroms. All of these values will be reported then with asterisks. Recenter your system so that the center of mass is nearer the origin.

(2) If you have access to the source code that writes your FILE31, change the edit descriptor from F12.9 to something like F14.6. (Current distributions of NBO6 write coordinates for FILE31 with the latter.)

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am


Return to Bug Reports

Who is online

Users browsing this forum: No registered users and 2 guests

cron