#!/bin/bash

# The simplified PLAMS script calculates the density of states (DOS)
# for the transfer between two systems, in this case NO2 radical and NO2 anion
# We start from pre-optimized geometries to save time, though normally the
# geometry optimization should come first, then we calculate the frequencies
# for both systems and finally the absorption and emission FCF spectra
# and finally the DOS is calculated from the FCF spectra using the FCFDOS utility
# implemented in PLAMS

cp $AMSHOME/examples/adf/DOS_FCF/no2_1.xyz no2_1.xyz
cp $AMSHOME/examples/adf/DOS_FCF/no2_2.xyz no2_2.xyz
cp $AMSHOME/examples/adf/DOS_FCF/DOS_FCF.py .

$AMSBIN/plams DOS_FCF.py

# Every time you run a PLAMS script, a uniquely named working directory is
# created (plams.*****). This folder will contain one subdirectory per job. Each
# job directory contains the job's input and results files. In this case there
# will be 1 directory for the ADF calculation of the atomic charges that are
# used for DRF. Next there is a directory which calculates the full system.