usage: makeInput.py [-h] [-o OUTFILE]
[-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
[-of {gaussian,orca,psi4,sqm,qchem}]
[-c COMMENTS [COMMENTS ...]] [-q CHARGE]
[-mult MULTIPLICITY] [-p PROCESSORS] [-mem MEMORY] [-up]
[-m METHOD] [-b BASIS [BASIS ...]] [-ecp ECP [ECP ...]]
[-ed EMPIRICAL_DISPERSION] [-sv SOLVENT]
[-sm SOLVENT_MODEL] [-g GRID] [-opt] [-freq] [-e] [-ts]
[-ca ATOMS] [-cb BONDS] [-cang ANGLES] [-ct TORSIONS]
[-cx X] [-cy Y] [-cz Z] [-gx atoms value]
[-gy atoms value] [-gz atoms value] [-n] [-t TEMPERATURE]
[--rem KEYWORD [OPTION ...]]
[--section SECTION_NAME [TEXT ...]] [--simple SIMPLE]
[--block BLOCK OPTION VALUE]
[--before-molecule BEFORE MOL]
[--before-job BEFORE JOB [BEFORE JOB ...]]
[--after-job AFTER JOB [AFTER JOB ...]]
[--job JOB [JOB ...]] [--setting SETTING VALUE]
[--pcm-solver SETTING [VALUE ...]]
[--optking SETTING VALUE] [--molecule SETTING [VALUE ...]]
[--route KEYWORD [OPTION ...]]
[--link0 COMMAND [VALUE ...]] [--end-of-file input]
[input file [input file ...]]
print Gaussian, ORCA, Psi4, SQM, or QChem input file
positional arguments:
input file a coordinate file
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
$INFILE will be replaced with the name of the input file
Default: stdout
-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
file format of input - xyz is assumed if input is stdin
-of {gaussian,orca,psi4,sqm,qchem}, --output-format {gaussian,orca,psi4,sqm,qchem}
file format of output
-c COMMENTS [COMMENTS ...], --comment COMMENTS [COMMENTS ...]
comment to put in the output file
input file(s) should not be right after comments
-q CHARGE, --charge CHARGE
net charge
Default: 0 or what is found in the input file
-mult MULTIPLICITY, --multiplicity MULTIPLICITY
electronic multiplicity
Default: 1 or what is found in the input file
-p PROCESSORS, --cores PROCESSORS
number of cpu cores to use
-mem MEMORY, --memory MEMORY
total memory in GB
Note: ORCA and Gaussian only use this to limit the storage-intensive
portions of the calculation (e.g. integrals, wavefunction info)
-up, --use-previous use settings that can be parsed from the input file
Theory options:
-m METHOD, --method METHOD
method (e.g. B3LYP or MP2)
-b BASIS [BASIS ...], --basis BASIS [BASIS ...]
basis set or list of elements and basis set (e.g. C O N aug-cc-pvtz)
elements can be prefixed with ! to exclude them from the basis
tm is a synonym for d-block elements
auxilliary basis sets can be specified by putting aux X before the basis
set name, where X is the auxilliary type (e.g. aux JK cc-pVDZ for cc-pVDZ/JK)
a path to a file containing a basis set definition (like one
downloaded from basissetexchange.org) can be placed after the
basis set name
the file's contents should be appropriate for the software package you are using
-ecp ECP [ECP ...], --pseudopotential ECP [ECP ...]
ECP or list of elements and ECP (e.g. Pt LANL2DZ)
elements can be prefixed with ! to exclude them from the ECP
tm is a synonym for d-block elements
a path to a file containing a basis set definition (like one
downloaded from basissetexchange.org) can be placed after the
basis set name
the file's contents should be appropriate for the software package you are using
-ed EMPIRICAL_DISPERSION, --empirical-dispersion EMPIRICAL_DISPERSION
empirical dispersion keyword
-sv SOLVENT, --solvent SOLVENT
solvent
-sm SOLVENT_MODEL, --solvent-model SOLVENT_MODEL
implicit solvent model
-g GRID, --grid GRID integration grid
Job options:
-opt, --optimize request geometry optimization job
-freq, --frequencies request vibrational frequencies job
-e, --energy request single point energy job
Optimization options:
-ts, --transition-state
request transition state optimization
-ca ATOMS, --constrained-atoms ATOMS
comma- or hyphen-separated list of atoms (1-indexed) to constrain during optimization
-cb BONDS, --constrain-bond BONDS
list of comma-separated atom pairs
the distance between the atoms in each pair will be constrained during optimization
-cang ANGLES, --constrain-angle ANGLES
list of comma-separated atom trios
the angle defined by each trio will be constrained during optimization
-ct TORSIONS, --constrain-torsion TORSIONS
list of comma-separated atom quartets
the torsional angle defined by each quartet will be constrained during optimization
-cx X, --constrained-x X
comma- or hyphen-separated list of atoms (1-indexed) to constrain the x coordinate of
available for Gaussian, Psi4, and Q-Chem
-cy Y, --constrained-y Y
comma- or hyphen-separated list of atoms (1-indexed) to constrain the y coordinate of
available for Gaussian, Psi4, and Q-Chem
-cz Z, --constrained-z Z
comma- or hyphen-separated list of atoms (1-indexed) to constrain the z coordinate of
available for Gaussian, Psi4, and Q-Chem
-gx atoms value, --grouped-x atoms value
comma- or hyphen-separated list of atoms (1-indexed) to keep in the same yz plane
available for Gaussian and Psi4
-gy atoms value, --grouped-y atoms value
comma- or hyphen-separated list of atoms (1-indexed) to keep in the same xz plane
available for Gaussian, Psi4
-gz atoms value, --grouped-z atoms value
comma- or hyphen-separated list of atoms (1-indexed) to keep in the same xy plane
available for Gaussian and Psi4
Frequency options:
-n, --numerical request numerical frequencies
-t TEMPERATURE, --temperature TEMPERATURE
temperature for calculated thermochemical corrections
Default: 298.15
Q-Chem-specific options:
--rem KEYWORD [OPTION ...]
REM options
example: --rem MAX_SCF_CYCLES 300
input file(s) should not be right after --rem
--section SECTION_NAME [TEXT ...]
add text to a sectioninput file(s) should not be right after --section
ORCA-specific options:
--simple SIMPLE keywords for simple input
--block BLOCK OPTION VALUE
blocks and block options
example: --block scf maxiter 500
Psi4-specific options:
--before-molecule BEFORE MOL
line to add before the molecule specification
--before-job BEFORE JOB [BEFORE JOB ...]
line to add before the job
input file(s) should not be right after --before-job
--after-job AFTER JOB [AFTER JOB ...]
line to add after the job
input file(s) should not be right after --after-job
--job JOB [JOB ...] other jobs to add
example: --job hessian
input file(s) should not be right after --job
--setting SETTING VALUE
settings
example: --setting reference uhf
--pcm-solver SETTING [VALUE ...]
settings
example: --pcm-solver Cavity 'RadiiSet = UFF' 'Area = 0.3'
input file(s) should not be right after --pcm-solver
--optking SETTING VALUE
optking settings
--molecule SETTING [VALUE ...]
options to add to the molecule section
example: --molecule units bohr
input file(s) should not be right after --molecule
Gaussian-specific options:
--route KEYWORD [OPTION ...]
route options
example: --route freq hpmodes
input file(s) should not be right after --route
--link0 COMMAND [VALUE ...]
Link 0 commands (without %)
example: --link0 chk asdf.chk
input file(s) should not be right after --link0
--end-of-file input line to add to the end of the file (e.g. for NBORead)