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.

December 12, 2019

PSI4 parsing issues Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Bug Reports » WebMO Version 18.X » PSI4 parsing issues « Previous Next »

Author Message
Vince Hradil
Unregistered guest
Posted on Wednesday, May 15, 2019 - 1:44 pm:   

I'm having several issues setting up psi4 with a WebMO installation on a Windows 10 WSL. Here's a link to a thread on the psi4 forum. Since it seems that most of my problems are parsing issues, we decided I should ask for help here.
http://forum.psicode.org/t/newbie-trying-to-do-mos-and-getting-errors/1372/2
Vince Hradil
Unregistered guest
Posted on Wednesday, May 15, 2019 - 4:42 pm:   

OK - here's one thing I've noticed. The PSI4 programs writes a molden file (output.molden) with the MO intensities in "e" notation. If I just do a global replace getting rid of the "e"s in the output.mo file, then WebMO displays MOs.
Lori Burns
Unregistered guest
Posted on Wednesday, May 15, 2019 - 5:32 pm:   

Looks like the Jan 2019 change https://github.com/JonathonMisiewicz/psi4/commit/1860f873aa1a7485d7c79c6a8ffb3d166d23ac4c#diff-761462f1e324d342860c0b9d94e497fd could indeed be the problem. Should affect >=1.3 . Perhaps the WebMO folks could extend the regex.

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