Quantum Chemistry with GAMESS - Materials Computation Center
Quantum Chemistry with GAMESS - Materials Computation Center
Quantum Chemistry with GAMESS - Materials Computation Center
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Some key groups$Data - continuedRepeat this line for each symmetry unique atom (see below)Need to specify basis set after each coordinate line if $BASIS is notpresentsymmetry unique atomsH2O: O and 1 HNH3: N and 1 Hsaves CPU time (e.g., numerical hessians only displace symmetryunique atoms)Need to follow conventions in <strong>GAMESS</strong> manualCs, Cnh: plane is XYCnv: axis is ZFor Cinfv, use C4vFor Dinfh, use D4h
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