Software Compatibility
Critic2 can read structures and scalar fields from multiple sources. The amount of information available to critic2 depends on the source file. The table below gives the computational chemistry software with which critic2 can interface, listed in alphabetical order.
The file format is assumed by critic2 based on the extension (although there are keywords to change this behavior). The table gives in the second column the extensions critic2 uses for each format. When the same extension is used for different formats, critic2 will try to guess the correct format from the contents of the file.
The “structures” column gives whether the structure of a molecule, a crystal, or both can be read from the file. A crystal structure must be read with the CRYSTAL keyword and a molecule with the MOLECULE keyword.
The “fields” column gives the information read by critic2 when this file is read as a new scalar field using the LOAD keyword. In this column, “grid” means that the field is available only at the points belonging to a uniform grid, and that the value calculated at any other point is obtained by interpolation. “arbitrary” means that the scalar field read corresponds to whatever the program generated; critic2 will make no assumptions. “rho” means that the electron density is read, and “wfn” means that the wavefunction is read. The latter typically allows calculating values of individual molecular orbitals, energy densities, and other quantities. “basis” means that the basis set is read, which enables the calculation of molecular integrals.
More details about these formats can be found in the documentation for the CRYSTAL, MOLECULE, and LOAD keywords.
Software | Format (extension) | Structures | Fields | Notes |
---|---|---|---|---|
Multiple | cif | crystals | ||
cube | crystals,molecules | grid,arbitrary | ||
bincube | crystals,molecules | grid,arbitrary | Binary version of a cube file, generated by critic2 | |
xyz | molecules | Number of atoms in line 1; line 2 ignored | ||
mol2 | molecules | |||
sdf,mol | molecules | Versions v2000 and v3000 supported | ||
pdb | molecules | Used in biochemical applications | ||
abinit | DEN,PAWDEN,ELF,POT,etc. | crystals | grid,arbitrary | |
ADF | molden | molecules | rho,wfn,basis | |
aimpac | qub | grid,arbitrary | ||
aiPI | ion | crystals | rho | |
CASTEP | cell | crystals | CASTEP input file | |
geom | crystals | CASTEP output file | ||
fmt | grid,arbitrary | Generated by CASTEP write_* keywords |
||
Crystal17 | out | crystals | Crystal17’s output file | |
DFTB+ | gen | crystals,molecules | ||
xml | crystals,molecules | rho,wfn | DFTB+’s detailed.xml file (plus bin and hsd) | |
DMACRYS | dmain | crystals | The DMACRYS main input file | |
16 | crystals | fort.16 file generated by DMACRYS | ||
21 | crystals | fort.21 file generated by NEIGHCRYS | ||
elk | OUT | crystals | Elk’s GEOMETRY.OUT file | |
grid | crystals | grid,arbitrary | Requires a patch to the elk source code | |
OUT | crystals | rho,arbitrary | Elk’s STATE.OUT,etc. | |
FHIaims | in,in.next_step | crystals,molecules | FHIaims geometry.in and geometry.in.next_step | |
out,own | crystals,molecules | FHIaims output file | ||
FPLO | out | crystals | FPLO output file | |
001 | crystals | grid | No info about the structure | |
Gaussian | cube | molecules | grid,arbitrary | |
wfn,wfx | molecules | rho,wfn | ||
fchk | molecules | rho,wfn,basis | ||
log | molecules | Gaussian output file | ||
gjf,com | molecules | Gaussian input file | ||
zmat | molecules | z-matrix format | ||
ORCA | molden,molden.input | molecules | rho,wfn,basis | |
out | molecules | ORCA output file | ||
postg | pgout | molecules | postg output file | |
psi4 | molden | molecules | rho,wfn,basis | |
fchk | molecules | rho,wfn,basis | ||
dat | molecules | psi4 output file | ||
Quantum ESPRESSO | out, pwo | crystals | pw.x output file (typically .scf.out or .pwo) | |
in, pwi | crystals | pw.x input file (typically .scf.in or .pwi) | ||
cube | crystals | grid,arbitrary | Generated by pp.x | |
pwc | crystals | grid,rho,wfn | Generated by pw2critic.x | |
SHELX | res | crystals | ||
ins | crystals | Same format as a res file | ||
SIESTA | STRUCT_IN,STRUCT_OUT | crystals | Input and output structure files | |
RHO,BADER,DRHO,LDOS,VT,VH | crystals | grid,arbitrary | No info about the structure | |
TINKER | frac | crystals | ||
VASP | POSCAR,CONTCAR,vasp | crystals | ||
CHGCAR,CHG,ELFCAR,AECCAR* | crystals | grid,arbitrary | ||
WIEN2k | struct | crystals | ||
clmsum,clmup,clmdn | crystals | rho,arbitrary | ||
Xcrysden | xsf,axsf | crystals | grid,arbitrary |