Dear All:
I have tested the following correction to the GamessReader.java code
that picks up some of the calculated MOs that Jmol was missing. I am
not sure how to get it put into the code base, so I will post it here.
The fix is to change line 75 of GamessReader.java from:
} else if (iHaveAtoms && line.indexOf("EIGENVECTORS") >= 0) {
to:
} else if (iHaveAtoms && (line.indexOf("EIGENVECTORS") >= 0
|| line.indexOf("MOLECULAR ORBITALS") >= 0)) {
Jonathan
Dr. Jonathan H. Gutow
Chemistry Department [EMAIL PROTECTED]
UW-Oshkosh Office:920-424-1326
800 Algoma Boulevard FAX:920-424-2042
Oshkosh, WI 54901
http://www.uwosh.edu/faculty_staff/gutow/
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