Auxilliary Programs
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Download bondchk Calculate the distance between any two atoms in a car file Download geomchk Calculate the distance and angle between any three atoms in a car file Download hemegeom Determine the bond lengths of iron coordination sphere of an iron porphine or heme car file | ||||||
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Download cellshift_x Download cellshift_y Download cellshift_z Displace the molecules in a unit cell
| Download cellvec_x Download cellvec_y Download cellvec_z Download cellvec_xyz Download elastic_xyz Deform the unit cell along the specified dimension
| Download fragvec Displace a fragment along a vector defined by a bond Download fragcell Displace an adlayer normal to a surface in periodic boundary conditions Download hbvec Displace a hydrogen along a vector defined by a hydrogen bond
| Download celltran Displace a molecule in a unit cell Download cellstagger Create a duplicate of a molecule in a unit cell and expand the unit cell dimensions accordingly Download surflocus Create car files with an adsorbate on a 111 (fcc) or 0001 (hcp) lattice at the top, fcc, hcp and bridging sites
| Download pesgen Extract the energies from DFT calculations that use the Fermi option Download pesgen_thermal Extract the energies from DFT calculations that use the Thermal option
| Download ir_spec Download ir_spec_outmol Calculate a representative infrared spectrum based on a frequency calculation Download ddcalc Calculate a the difference dipole moments to estimate the relative intensities of normal modes calculated in a solid
| Download mpnm Generate projections along normal mode eigenvectors |