How to Perform a Calculation

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 3.1 for additional options and parameters for geometry optimizations and ab initio molecular dynamics calculations.