Programs and Utilities
No Support, No Guarantee!!
| Name | Remark |
|---|---|
| aar.f | ADF output extraction |
| allign.f | Remove rotational motion from a set of geometries (for vibrational function calculation, see surfaces.f and peswf.f |
| analyze.f | general |
| IRaichfourier.f | 5-member ring coordinates |
| beatpgi.f | change Gaussian source so it can better be compiled with g77 |
| boltzman.f | general |
| bumat.f | symmetry-adapted vibrational coordinates, from Quantum chemistry program exchange |
| cct.f | transfer of molecular proeprty tensors in Cartesian coordinates |
| cctf.f | compares S-vectors (vibrations) in two molecules |
| cctn.f | Cartesian coordinate transfer of force field and intensity tensors |
| cctnbig.f | as cctn.f, but for extra large molecules, force field matrix is compressed cctn.doc |
| ccts.f | perturbational scaling of FF (obsolete) |
| ch3.f | vibrational spectra of toluene and simialr molecules with a free rotating group |
| chopg.f | chop Gaussian output |
| chopg1.f | chops off Gaussian TDDFT output, unnecessary for RNSOS |
| comparemo.f | compare MOs in similar chromophores |
| coord.f | internal coordinate generation (obsolete, use new1 instead) |
| coord2.f | a variant of coord.f |
| corcoef.f | calculates correlation coefficient for two sets of data |
| cscale.f | force field perturbational scaling |
| cticad5.f | extracts FF from cadpac output (obsolete) |
| dar2.f | extracts Dalton output, force field and Raman tensors |
| dare.f | dar2.f for Dalton2 |
| dc.f | transition dipole oscillator model (VCD and absorption) |
| dc_psi.f | dc.f for arbitrary system size |
| distr.f | distribution function from a set of data (e.g. torsion angles in MD) |
| divide.f | divides Gaussian multi-output into separate files |
| dodc.f | supplementary to dc.f, places the vibrational transition dipoles into molecules |
| dodcg.f | supplementary to dc.f, places the electronic transition dipoles into molecules, form Gaussian output |
| dodcg1.f | supplementary to dc.f, places the electronic transition dipoles into molecules, form Gaussian and Turbomole output |
| dog00.f | original program for combining dipole deivatives and vibrational S-vectors |
| drive.f | makes a script for B3LYP functional optimization |
| dusch.f | makes Duschinsky transformation and other matrices for Franck-Condon factors, see guvcde.doc |
| dynamiX.f | computes spectra from MD trajectories in FILE.X by Fourier transformation, form correlation functions |
| ea.f | removes selected atoms from force field |
| eaten.f | removes contributions of selected atoms from dipole derivatives |
| eattt.f | removes contributions of selected atoms from polarizability derivatives |
| fco.f | supplementary, compares tensors obtained by Coupled-perturbed and sum-over-states calculations |
| findrydberg.f | analyzes electronic transitions in Gaussian output, identifies Rydberg states |
| fitnma.f | computes fitting coefficients for the amide group solvation model |
| fixper.f | fixes periodic conditions in a coordinate scan output |
| fpc.f | fixed partial charge model of IR and VCD |
| fphase.f | unifies phases of two vibrational S-vectors |
| ftry.f | original force field scaling program |
| g94bbb.f | rewrites Gaussian cubes in a file readable by density.pas |
| gar.f | extracts force field, atomic polar and axial tensors and polarizability derivatives from Gaussian 03 archive |
| gar9.f | extracts force field, atomic polar and axial tensors and polarizability derivatives from Gaussian 09 archive (Josef Kapitan's version) |
| garttt.f | extracts frequency-dependent polarizability derivatives from Gaussian output |
| garw.f | Gaussian for windows gar.f version |
| gcomp.f | a statistical analysis of a set of geometries gcomp.doc |
| genchar.f | generates charges around a solute based on a MD solvatation |
| getfpc.f | extracts Mulliken charges from Gaussian output |
| gg.f | get geometry from Gaussian output |
| ggbest.f | gets lowest-energy geometry from Gaussian output |
| ggopt.f | gets optimized geometry from Gaussian output |
| gjjconf.f | extracts J-coupling constants from Gaussian output |
| gnmr.f | extracts shielding from Gaussian output |
| gnmrconf.f | extracts shielding from Gaussian output |
| goin.f | makes inputs for the original scaling program |
| goverlap.f | analyses a set of geometries |
| guvcd.f | extracts electronic excitations from Gaussian output |
| guvcde.f | extracts electronic excitations from gaussian and calculates CD/MCD by SOS method, see guvcde.doc |
| hydr.f | empirical force field water correction |
| hypep.f | empirical force field water correction |
| hypep_ttt.f | empirical force field water correction |
| ict.f | Tensor transfer (see cctn.f), but in internal coordinates |
| inco.f | Cartesian-internal coordinate conversion |
| inputcage.f | define a grid around a molecule for orbital etc. plotting |
| integral.f | a 3D integration |
| intt.f | Rewrites tensors into internal bond-based coordinates |
| iraich5.f | 5-member ring coordinates |
| joinroatab.f | joins many .TAB files |
| jointab.f | joins many .TAB files |
| kuknasodik.f | analyses Na position around a DNA molecule (for MD) |
| kuknauhly.f | analyses DNA torsional angles in MD |
| listprna.f | supplementary, statistics of a geometry parameterset |
| makebonds.f | generate bonds for a molecule based on inter-atomic distances |
| makef.f | extracts Tinker MD geometries into FILE.X |
| makef2.f | extracts Tinker MD geometries into FILE.X, atom interval accepted |
| makefc.f | extracts CPMD geometries into FILE.X |
| mcmtorsion.f | geometry parameters from a list of geometries |
| mroa.f | for simulation of rotationally resolved magnetic Raman optical activity (and vibrational circular dichroism) |
| mulliken.f | as getfptc.f, gets Mulliken charges |
| ndft.f | Displays vibrational harmonic wafefunction/density |
| ndft_m4.f | Displays vibrational anharmonic wafefunction/density |
| ndft_w.f | fits nuclear charge density form a harmonic wavefunction |
| new1.f | defines internal vibrational and symmetry-adapted vibrational coordinates; to obtain potential energy distribution, you need also bumat.f, goin.f, and ftry.f, see also PED.doc and intrinsic.zip. |
| new2.f | defines scaling factors and atomic masses for vibrations |
| new3.f | calculates vibrational frequencies in internal coordinates |
| new4.f | calculates vibrational frequencies in Cartesian coordinates |
| new4big.f | calculates vibrational frequencies in Cartesian coordinates, very large molecules (Davidson diagonalization) |
| new4ft.f | IR and VCD spectra of large molecules by Fourier propagation (without diagonalization) |
| new4ftq.f | IR and VCD spectra of large molecules by Fourier propagation (without diagonalization), parallel version |
| new5.f | produces IR and VCD spectra from dipole derivatives and S-matrix |
| new5psi.f | produces IR and VCD spectra from dipole derivatives and S-matrix, for arbitrary system size |
| new6.f | produces Raman and ROA spectra from polarizability derivatives and S-matrix |
| new7.f | inelestic neutron scattering |
| newa.f | automatic vibrational spectra generation |
| numforce.f | calculates force field (Hessian) from many gradients |
| peswf.f | vibrational function for anharmonic molecular motions peswf.doc |
| pmz.f | Gaussian input generation, also for numerical differentiations pmz.doc |
| prepflex.f | empirical FF correction |
| prephyd1.f | " |
| prephyd2.f | " |
| prephyd3.f | " |
| prephyd4.f | " |
| prephyd5.f | " |
| prephyd6.f | " |
| prephydraflex.f | |
| prepnumf.f | prepares inputs for a numerical differentiation (obsolete) |
| prepq.f | makes script driving optimization in normal modes of many files |
| qgrad.f | optimization in normal mode coordinates QGRADoptions.doc runopt script quick start packet |
| quicksor.f | sorting programs |
| random.f | a random number generator |
| rdf.f | radial distribution function for MD simulations |
| rdf3d.f | 3-D solvent probability distribution from MD simulations rdf3d.doc |
| readnmr.f | extract NMR parameters from Gaussian output |
| redim.f | string substitutions if a list of files |
| rewritebasis.f | rewrites Gaussian-Turbomole basis formats |
| rnsos.tgz | program for Sum Over State Calculations |
| rotdip.f | comparemo.f output manipulation |
| rtt.f | extracts Turbomole output |
| rwbc.f | replace water in Gaussian input by charges |
| rxyzt.f | converts Turbomole coord into FILE.X |
| S4.zip | anharmonic vibrational energies and properties S4.doc |
| sortconf.f | an analysis of multiple conformers in Gaussian output |
| specomp.f | optical spectra comparison and fit |
| ssd.f | supporting program for ch3.f, normal mode phase correction during the scan |
| stretch.f | stretch a molecule according a normal mode displacement |
| surfaces.f | PES smoothing, to peswf.f |
| tabprnf.f | generates XY spectrum from intensities in .TAB files |
| tinkerinp.f | makes Gaussian input form Tinker geometries |
| tinkertomcm.f | geometry conversion |
| tinkertorsion.f | Tinker MD coordinate statistics |
| Tinker with Helical Periodic Boundary Conditions | Tinker 6.2 modified source code |
| turbo.f | extracts electronic transitions from Turbomole output |
| turbog.f | extracts electronic transitions from Turbomole output |
| v3atm.f | defines polarizabilities in internal molecualr frame |
| wham.f | calculates the potential of mean forces (PMF) using the weighted histogram analysis method (WHAM) in Tinker, see also ham.f, tscan.f, dynamic.f, gethist.f, wrhist.f, and WHAM.doc |
| xinp.f | makes Gaussian input from a .x (mcm format) file |
| xshell.f | selects a solvent shell around a molecule xshell.doc |
| xtorsion.f | calculates internal coordinates for a set of geometries |
| zaser.f | writes a big file on the disk |
| Name | Remark |
|---|---|
| density.zip | orbital and density visualization |
| mcm95.zip | molecular graphics |
| magnet.zip | liquid chromatography simualtion (MD) |
| monitor.zip | disk space monitor |
| play.zip | vibrational normal mode displacement visualization |
| SC.zip | spectra viewer SC95.doc |
| tabprn.zip | spectra generation from intensity tables |