Next: Background Theory
Up: HartreeFock and DFT Calculations
Previous: Prerequisites
Contents
Index
 Single point calculations

Call the dscf or ridft program after running define.
 Geometry optimizations and molecular dynamics

For HF or DFT calculations using dscf and grad simply invoke
jobex. For DFT calculations using ridft and rdgrad type jobex ri; see Section 5.1 for additional
options and parameters for geometry optimizations and ab
initio molecular dynamics calculations.
TURBOMOLE M