WebMO - Computational chemistry on the WWW
Recent news

WebMO 19.0 is now available for free download!

WebMO 19.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

April 7, 2020

Where ares others ORCA output files? Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Results » Where ares others ORCA output files? « Previous Next »

Author Message
Laurent Ettouati
Unregistered guest
Posted on Wednesday, October 16, 2019 - 9:38 am:   

Where are the other files output by ORCA running alone?
filename_property.txt
filename.engrad
filename.gbw
filename.hess
filename.opt
filename.prop
filename.trj
filename.xyz
With the only outputX.txt raw file exported from Raw output WebMO page I can't generate vibrational modes files with ORCA_pltvib utility.
ORCAD 4.2.0 on macOS 10.3.6
Laurent Ettouati
Unregistered guest
Posted on Tuesday, October 22, 2019 - 8:16 am:   

Is there anyone who can answer my question on this forum?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 657
Registered: 11-2006
Posted on Tuesday, October 22, 2019 - 11:30 am:   

You should be able to obtain the output files by downloading them via the Job Manager. Select the job and click Download. The resulting archive can be untarred / unzipped to extract other output files.
Laurent Ettouati
Unregistered guest
Posted on Monday, October 28, 2019 - 9:27 am:   

Thanks for your answer but there is no filename.hess file in the untarred archive.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 659
Registered: 11-2006
Posted on Monday, October 28, 2019 - 10:57 am:   

This are currently saved in the scratch directory and deleted shortly after the job finishes, since some of these files are quite large.

Which of the above files are generally useful / required for post processing the the ORCA tools? I can tweak a future version to save those (and only those!)
Laurent Ettouati
Unregistered guest
Posted on Tuesday, October 29, 2019 - 9:42 am:   

In my case I need filename.hess and process it with ORCA orca_pltvib command so as to get vibrational modes.

Add Your Message Here
Post:
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Password:
E-mail:
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message
Action:

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration