Skip to content

Non-adiabatic derivative couplings from TDDFT calculations #96

Description

@iinfant76

Computing at two consecutive time steps the non-adiabatic coupling vectors from excited states computed at the TDDFT level of theory. The calculation can follow the approach from :
J. Phys. Chem. Lett., 2015, 6 (21), pp 4200–4203

Metadata

Metadata

Assignees

Type

No type

Fields

No fields configured for issues without a type.

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions