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Using ZMT for diatomic calculations.

Grigory
sargrigory@ya.ru

Hello! I'm new to firefly and I have encountered a problem. I have a problem with ZMT in case of systems with only two atoms (i.e. only one internal coordinate). Consider some very simple example:

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM MWORDS=60 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$DATA
O-O
C1
O 8 0.0 0.0 0.0
O 8 1.3 0.0 0.0
$END

it works just fine. But

$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
$END

fails with "EXECUTION OF FIREFLY TERMINATED ABNORMALLY" in the output file. Similar examples with three atoms terminate normally.

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