WebMO - Computational chemistry on the WWW
Recent news

WebMO 6.1 is now available for free download!

WebMO 6.1 Pro has a variety of additional features and is available for purchase.

WebMO supports Windows, Mac, and Unix web browsers.

August 24, 2019

Bug in mopac7 for linux Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Bug Reports » WebMO Version 3.X » Bug in mopac7 for linux « Previous Next »

Author Message
Lynn Amon
Posted on Wednesday, June 12, 2002 - 10:03 am:   

I found a problematic line in the mopac7 package for linux in file getgeo.f (line 112)

IF(LEADSP.AND.NATOMS.EQ.1.AND.NVALUE.EQ.1) LINE(I:)=' '

This line causes the xyz coordinates of the first atom to be undefined which results in them being assigned to 0,0,0. This causes big problems if the first atom in your molecule does not happen to be at the origin. I commented it out and it appears to be working fine now.
schmidt
Posted on Thursday, June 13, 2002 - 11:47 am:   

I have verified the bug, and we will be updating our downloadable source code and pre-compiled versions of Mopac. Thank you!

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