MOPAC v 22.0.3

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jwk
Posts: 31
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

MOPAC v 22.0.3

Post by jwk »

The new version of MOPAC, v22.0.3, does not require a license. MOPAC2016 is no longer supported, according to the website http://openmopac.net . Here is my recent experience - YRMV.

The new version is easy to install; however, correct parsing of output.out files by WebMO v19 requires two minor edits to the parse_mopac.cgi file.

Working versions of MOPAC 22.0.3 have been installed on CentOS 7.4, 7.9 and 8.2, and Ubuntu 20.04. With the CentOS systems, no additional software was required. With the Ubuntu system, "apt-get install libxcb-xinerama0" was required.

To install from the GUI as root, execute ./mopac-22.0.3-linux.run . To install via the command line as root, follow directions found near bottom of https://github.com/openmopac/mopac .

To edit the parse_mopac.cgi, use notepad++ or vim:

1. First, save a copy of the original file as parse_mopac-OLD.cgi.

2. In the parse_mopac_version subroutine, change '...beginning("MOPAC2012",...' to
'...beginning("MOPAC v22.0.3",...'

In the next line change "2012" to "22_0_3"

3. In the parse_mopac_route subroutine, copy the line "$1 = search_forward...Text);"
and insert it on a new line before "return if..." That is, making a 5th copy of this line, where there originally were 4. These statements count the "****************" lines in output.out. The route section in the v 22.0.3 output.out file is printed after the 5th line of asterisks.

schmidt
Posts: 52
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: MOPAC v 22.0.3

Post by schmidt »

This change is already incorporated into the beta of WebMO 22!

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