Wrong Gaussian Log --> XYZ conversion (with CounterPoise)

Brought to you by: baoilleach, chrismorl, ghutchis, mbanck, timvdm

#725 Wrong Gaussian Log --> XYZ conversion (with CounterPoise)

Milestone: 2.2.x

Status: open

Owner: nobody

Labels: File Translation (240)

Priority: 5

Updated: 2012-10-23

Created: 2011-05-11

Creator: Marat Talipov

Private: No

Dear Open Babel authors!

~>babel bsse.log bsse.xyz

While converting Gaussian log file into XYZ format, babel extracts the first geometry. However geometry optimization was requested in Gaussian job so I expected to see the last geometry in XYZ file. I noticed the wrong behavior appears only if counterpoise=2 option in Gaussian job is activated.

Marat Talipov
TalipovM@gmail.com

Open Babel 2.2.3 -- Feb 18 2011 -- 13:16:37
Darwin Marat-Talipovs-iMac.local 10.7.0 Darwin Kernel Version 10.7.0: Sat Jan 29 15:17:16 PST 2011; root:xnu-1504.9.37~1/RELEASE_I386 i386 i386 iMac11,3 Darwin

Discussion

Marat Talipov - 2011-05-11

Gaussian Log file which causes bad conversion

bsse.log.gz

If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

Wrong Gaussian Log --> XYZ conversion (with CounterPoise)

Group

Searches

Help

#725 Wrong Gaussian Log --> XYZ conversion (with CounterPoise)

Discussion