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XTP Manual
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XTP Manual
ΒΆ
Introduction
Theory and Background
DFT and GW-BSE
Hopping transport
XTP ASE Interface
Installation
Environment variables
Option parser
XTP calculator
Single Point Caclulation
Geometry Optimization
Workflow and Calculator Structure
xtp_map
help
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
xtp_parallel
help
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
eqm
iexcitoncl
iqm
qmmm
xtp_run
help
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
eanalyze
einternal
ianalyze
kmclifetime
kmcmultiple
mapchecker
neighborlist
vaverage
xtp_tools
help
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
apdft
coupling
densityanalysis
dftgwbse
diabatization
excitoncoupling
gencube
log2mps
molpol
partialcharges
spectrum
orb2fchk
orb2mol
mol2orb
gpu_benchmark
Reference
Programs
xtp_autogen_mapping
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
xtp_basisset
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
xtp_update_mapfile
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
xtp_qmmm2qm
NAME
SYNOPSIS
DESCRIPTION
OPTIONS
xtp_modify_jobfile
NAME
SYNOPSIS
DESCRIPTION
OPTIONS