TBLITE

References: Caldeweyher2017, Caldeweyher2020, Asgeirsson2017, Grimme2017, Bannwarth2019

Section used to specify options for an xTB computation using tblite. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• METHOD

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the execution via tblite [Edit on GitHub]

METHOD: enum = GFN2

Usage: METHOD (GFN1|GFN2|IPEA1)

Valid values:

• GFN1 Uses the GFN1-XTB method by Grimme.

• GFN2 Uses the GFN2-XTB method by Grimme.

• IPEA1 Uses the IEPEA1 method by Grimme.

Selection of the method used in tblite. [Edit on GitHub]