next up previous contents index
Next: How to Perform Up: Implementation Previous: Point group symmetry.   Contents   Index

Other features.

escf and egrad fully support external fields (using the keyword $electrostatic field; specify geofield on in $fldopt), point charges (using the keyword $point_charges), and effective core potentials (using $ecp). In escf calculations, occupied and virtual MOs can be frozen (using $freeze).



TURBOMOLE M