From chemical codes to CMLΒΆ
- ADF
- nmr
- dirac
- adf
- program.header
- model.parameters
- adf.runtype
- adf.build
- adf.technical
- adf.computation
- adf.results
- adf.frequencyanalysis
- quild.module
- logfile
- statistics
- quild.iteration
- process.info
- input.file
- AMS
- Amber
- CASTEP
- Gaussian
- entering
- l1
- l101
- l601.anisospin
- l601.popanal
- l601.polariz
- l601.nonmr
- l601.fermi
- l601.kinetic
- l602.electrostatic
- link1a
- l103
- l120
- l120a
- l202
- l301
- l302
- l303.basis
- l401
- l405
- l502
- l508
- l502.pcm
- l502.footer2
- l701
- l702
- l703
- l716
- l801
- l804_l906
- l913
- l914
- l925
- l1101
- l1102
- l1110
- l1002.minotr
- l122
- l9999.final
- l9999.archive
- l9999.punched
- jobcpu
- link.enter
- leave
- l301
- l401
- l50X
- GROMACS
- GronOR
- LAMMPS
- MOLCAS
- 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
- spin.free
- energy.statistics
- vibrations
- thermochemistry
- constraint
- cchc
- atom.expansion
- dynamic.loprop
- molcas.input
- MOPAC
- Orca
- cosmo
- cpcm
- geometry
- brokensym
- vibrations
- enthalpy
- gibbs
- innerenergy
- thermochemistry
- irspectrum
- enthalpy
- casscf
- nevpt2
- orbitalenergies
- mullikenpopulation
- loewdin
- mayer
- quasirestrictedmo
- electricproperties
- natural
- basis
- basisecp
- finalspenergy
- totalenergy
- scfsettings
- spincontamination
- mp2
- ci
- nmr
- tddft
- dftd3
- eprnmr
- optsetup
- header
- input
- QuantumEspresso
- Turbomole
- program
- module
- program.end
- electrostatic.moments
- turbomole.basis
- turbomole.control
- turbomole.coord
- turbomole.energy
- VASP