Repository conversion templates v1.0


Table of Contents

Introduction
How to use this help?
QC Repository Documentation
Legacy to CML
ADF log
nmr
program.header
nuclear.coordinates
nucleus
dirac
program.header
adf
program.header
model.parameters
parameters
fragment.files
solvation
adf.runtype
geometry
symmetry
adf.build
adf.technical
adf.computation
scf
geometry.cycle
adf.results
orbital.energies
orbital.energies.spin
fit.test
mulliken
multipole
quadrupole.moment
s2
bonding.energy
sfo.population
excitation.energy
adf.frequencyanalysis
zeropoint
vibrations
intensities
thermochemistry
quild.module
program.header
quild.coord
logfile
statistics
timing
quild.iteration
quild.iteration.coord
process.info
input.file
Gaussian log
entering
l1
l1.legal
l1.citation
l1.end
l1.version
l1.options
l101.title
l1.keywords
l1.control
l101
l101.title
l101.qmmm
l101.zmatvariables
l101.zmat
l101.zmata
l101.zmat2
l101.redundantcoords
l101.isotope
l101.isotope2
l101.modredundant
l601.anisospin
l601.popanal
l4601.occupied
l4601.virtual
l601.alphabetaeigen
l601.orbital.openshell
l601.orbital.closedshell
l601.condensed
mulliken
l601.mullikenspin
multipole
l601.state
l601.grossorbpop
l601.polariz
l601.nonmr
l601.fermi
l601.kinetic
link1a
l1.keywords
l1.control
l101.title
l101.redundantcoords
l101.zmata
l103
l103.catchall
l103.trust
l103.init
l103.localminsaddle
l103.deltas
l103.itemconverge
rfo
l103.optimizedparam
preddelta
l103.catchall
l120
l120a
l202
l202.orient
l202.distmat
l202.stoich
l202.rotconst
l301
l301.basis
l301.basis2
l301.dispersion
l301.pcm.nonstandard
l301.pcm.standard
l302
l302.basis
l302.basis2
l303.basis
l401
l401.orbsym
l4601.occupied
l4601.virtual
l601.state
l401.alphabeta
l4601.occupied
l4601.virtual
l405
l502
l502.cycle
l502.footer
l502.pcm
l502.footer2
l701
l702
l703
l716
l716.dipole
l716.polarizability
l716.secondderiv
l716.forceconstants
l716.forcematrix
lowfreq
l716.diagvib
l716.freq.chunkx
l716.forces
l716.zeropoint
l716.freq.chunkx
l716.thermochemistry
l716.thermochemistry.temperature
l716.thermochemistry.mass
l716.thermochemistry.moi
l716.thermochemistry.top
l716.thermochemistry.rotsymnum
l716.thermochemistry.rottemp
l716.thermochemistry.rotconsts
l716.thermochemistry.zpe
l716.thermochemistry.vibtemp
l716.thermoprops
l716.irspectrum
l801
l804_l906
l913
l914
l914_excitations
l1101
l1102
l1110
l1002.minotr
l122
l9999.final
l9999.archive
l9999.punched
jobcpu
link.enter
leave
Orca log
cosmo
geometry
brokensym
vibrations
enthalpy
gibbs
innerenergy
thermochemistry
irspectrum
enthalpy
orbitalenergies
mullikenpopulation
atomiccharges
atomicchargesspin
loewdin
loewdin
loewdin
mayer
mayercharges
bonds
quasirestrictedmo
electricproperties
dipole
quadrupole
natural
basis
basisecp
finalspenergy
totalenergy
scfsettings
spincontamination
mp2
ci
coupledClusterEnergy
rhfTriplesCorr
nmr
tddft
excitedstates
absorptionspec
dftd3
eprnmr
optsetup
header
input
Turbomole log
program
module
title
ricc2
atomcoord
population.analysis
populations
spin.density
basisset
symmetry
ground.state
orbitals
excitation
totalroots
cosmo
electrostatic.moments
molecular.orbitals
restricted.orbitals
unrestricted.orbitals
molecular.orbitals.statistics
s2
convergence.info
nuclear.repulsion
energy
zero.point.energy
fit.pointcharges
program.end
electrostatic.moments
turbomole.basis
turbomole.control
atoms
methods
vibrations
normal
spectrum
dispersion
soes
parameters
orbitals.control
restrictedorbitals
unrestrictedorbitals
turbomole.coord
coord
restrictions
turbomole.energy
VASP outcar
generator
incar
dimension
startparameters
electronic.relaxation
ionic.relaxation
exchange.correlation
atom.info
dipole
vcw
dos
potcar
atom.potcar
lattice
position
calculated.position
vibrations
energy
energy2
energy3
magnetization
eigenvalues
spin
nospin
grimmes
vasp.incar
vasp.kpoints
vasp.doscar
MOLCAS log
module.header
basisset
coordinates
wave.specs
pcm
kirkwood
seward.generate
wave.printout
scf-ksdft
orbital.specs
orbital.specs.fermi
ci.expansion
mixed.ci.coeffs
caspt2.root
mulliken
symmetry
properties
loprop
extras
multicaspt2
final.caspt2
spin.orbit
eigenvalues
spin.free
eigenvalues
strengths
energy.statistics
vibrations
thermochemistry
constraint
cchc
atom.expansion
dynamic.loprop
molcas.input
HTML5 templates
CML to HTML5
ADF
Page components detail
General Info
Atoms and Basis Sets
Molecular Info
Modules
Bonding energy
Fit test
MOs / SFO gross populations
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Quadrupole Moment
S**2
Vibrational Frequencies and Intensities
IR spectrum
Zero Point Energy
Thermochemistry
Final Excitation Energies
NMR Shielding Tensors
Timing
Input file
Gaussian
Page components detail
General Info
Atoms and Basis Sets
Molecular Info
Modules
Energies
Spin
IR spectrum
Mulliken atomic charges
Dipole / Multipole moment
ORCA
Page components detail
General Info
Modules
Atomic coordinates
Molecular Info
Total SCF energy
IR spectrum / Vibrational frequencies
Population analysis
Electrostatic moments
Broken symmetry magnetic coupling analysis
Frontier orbitals
Natural orbitals
NMR Shielding tensors
TDHF / TDDFT
g-matrix and ZFS
Final results
Turbomole
Page components detail
Header
Atoms and Basis Sets
Molecular Info
Modules
Population analysis
Electrostatic moments
Orbital specification
Final results
IR spectrum
TDDFT/TDHF
VASP
Page components detail
Header
Settings
Atoms info
Molecular Info
Modules
Energies
Eigenvalues
DOS
Magnetization
Vibrations
Structure
Molcas
Page components detail
General Info
Atomics and Basis Sets
Molecular Info
Symmetry information
Molecular Info
Solvation input
Integrals
Bond distances
Restrictions in the Geometry Optimization
Modules
Wave function specification
Orbital specifications
CI expansion specifications
Energies
Wave functions / Weights of the most important CSFs
Natural Occupation numbers
Mulliken Spin Population
Electrostatic moments
Population analysis / Mulliken atomic charges
Single-State CASPT2
Final energy
HZERO
Harmonic frequencies
IR spectrum / Vibrational frequencies
Multipole Expansion Analysis
LoProp Analysis