Input File Description

TABLE OF CONTENTS

INTRODUCTION

&OSCDFT_ET_NAMELIST

initial_prefix | final_prefix | initial_dir | final_dir | print_matrix | print_eigvect | print_debug

INTRODUCTION

Input data format: { } = optional, [ ] = it depends, | = or

Purpose of oscdft_et.x:
This calculates the electronic coupling of an electron transfer process.
This requires two scf calculations:
- one calculation has the system constrained to its initial state and,
- the other calculation has the system constrained to its final state,
with both calculation using the same atomic positions.
The transferring electron is constrained to the donor atom in the initial state
while it is constrained to the acceptor atom in the final state.

Structure of the input data:
===============================================================================

    &OSCDFT_ET_NAMELIST
      ...
    /