MD_EXTRAP (.param)
Keyword type
String
Description
This keyword determines the wavefunction extrapolation scheme used for a molecular dynamics calculation. The same scheme is also used for charge density extrapolation in density mixing calculations. Available options are:
- None - No extrapolation used.
- First - First order extrapolation.
- Second - Second order extrapolation.
- Mixed - Alternating first and second order extrapolation.
Default
First
Example
MD_EXTRAP : Mixed