_SECTION_PARAMETERS_ | |
activates the functional | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
FUNCTIONAL | |
FUNCTIONAL PW86X | |
Which one of the XGGA functionals should be used | |
This optional keyword expects a keyword. Default value: BECKE88X | |
valid keywords: BECKE88X, PW86X, PW91X, PBEX, REV_PBEX, OPTX |