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Re^2: Using ZMT for diatomic calculations.

Grigory
sargrigory@ya.ru

>Firefly reads atomic numbers and ignores element symbols. In the first example, atomic numbers are in the second column, while in the second example they are absent.

According to examples (e.g. http://classic.chem.msu.su/gran/gamess/pes.htmlhttp://classic.chem.msu.su/gran/gamess/pes.html) firefly seems to be quite satisfied with only elements names in the z-matix input. Anyway it shows no error when given examples with three atoms (unlike with two atoms):

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM MWORDS=60 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$DATA
O-O
C1
O
O 1 1.3
O 1 1.3 2 116
$END

[ This message was edited on Tue Nov 2 '10 at 5:48pm by the author ]

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