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Re: Semi-empirical calculations in Firefly

olgerdovich
olgerdovich@yandex.ru


On Mon Jul 6 '15 1:51am, Franklin Chen wrote
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>I am wondering if Firefly is capable of doing semi-empirical calculations.  If the answer is yes, what is the keyword?  Thank you.

Yes, it is.


This option is described on pages 83-86 of the manual FF8.1.0 full manual.pdf from "Download most recent Firefly documentation" hyperreference of the "manuals" page http://classic.chem.msu.su/gran/gamess/manuals.html

Manual claims that semi-empirical methods are available in  MNDO, AM1, PM3 and RM1 implementations and are turned on with basis choice: "Using a semi‐empirical method in Firefly is extremely simple. All one needs to do is specify GBASIS=MNDO, AM1, PM3, or RM1 in the $BASIS group."


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