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Contents
Index
- GEOMY
- optimization of all structure
parameters for ground states (default: geo_nrgc=20).
- ENRGY
- single point energy calculation (default: gen_spca=1).
- GRADI
- calculation of the gradient (default: gen_spca=1).
- FORCE
- calculation of the vibrational
spectrum. First the energy will be calculated.
TURBOMOLE V5-10