Programs and Utilities

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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 |