_SECTION_PARAMETERS_ |
|
|
|
| activates the functional
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
SCALE_X |
|
|
|
| scales the exchange part of the functional, if -1 the default for the given parametrization is used
|
| This optional keyword expects a real. Default value: -1.0000000000000000E+00
|
SCALE_C |
|
|
|
| scales the correlation part of the functional
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
PARAMETRIZATION |
|
|
|
| switches between the B97 and Grimme parametrization proposed ba Yingkai Zhang and Weitao Yang
|
| This optional keyword expects a keyword. Default value: ORIG
|
| valid keywords: ORIG, B97GRIMME, B97_GRIMME |