Programs and Utilities

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Fortran Programs
aar.fADF output extraction
allign.fRemove rotational motion from a set of geometries (for vibrational function calculation, see surfaces.f and peswf.f
IRaichfourier.f 5-member ring coordinates
beatpgi.fchange Gaussian source so it can better be compiled with g77
bumat.fsymmetry-adapted vibrational coordinates, from Quantum chemistry program exchange
cct.ftransfer of molecular proeprty tensors in Cartesian coordinates
cctf.fcompares S-vectors (vibrations) in two molecules
cctn.fCartesian coordinate transfer of force field and intensity tensors
cctnbig.fas cctn.f, but for extra large molecules, force field matrix is compressed cctn.doc
ccts.fperturbational scaling of FF (obsolete)
ch3.fvibrational spectra of toluene and simialr molecules with a free rotating group
chopg.fchop Gaussian output
chopg1.fchops off Gaussian TDDFT output, unnecessary for RNSOS
comparemo.fcompare MOs in similar chromophores
coord.finternal coordinate generation (obsolete, use new1 instead)
coord2.fa variant of coord.f
corcoef.fcalculates correlation coefficient for two sets of data
cscale.fforce field perturbational scaling
cticad5.fextracts FF from cadpac output (obsolete)
dar2.fextracts Dalton output, force field and Raman tensors
dare.fdar2.f for Dalton2
dc.ftransition dipole oscillator model (VCD and absorption)
dc_psi.fdc.f for arbitrary system size
distr.fdistribution function from a set of data (e.g. torsion angles in MD)
divide.fdivides Gaussian multi-output into separate files
dodc.fsupplementary to dc.f, places the vibrational transition dipoles into molecules
dodcg.fsupplementary to dc.f, places the electronic transition dipoles into molecules, form Gaussian output
dodcg1.fsupplementary to dc.f, places the electronic transition dipoles into molecules, form Gaussian and Turbomole output
dog00.foriginal program for combining dipole deivatives and vibrational S-vectors
drive.fmakes a script for B3LYP functional optimization
dusch.fmakes Duschinsky transformation and other matrices for Franck-Condon factors, see guvcde.doc
dynamiX.fcomputes spectra from MD trajectories in FILE.X by Fourier transformation, form correlation functions
ea.fremoves selected atoms from force field
eaten.fremoves contributions of selected atoms from dipole derivatives
eattt.fremoves contributions of selected atoms from polarizability derivatives
fco.fsupplementary, compares tensors obtained by Coupled-perturbed and sum-over-states calculations
findrydberg.fanalyzes electronic transitions in Gaussian output, identifies Rydberg states
fitnma.fcomputes fitting coefficients for the amide group solvation model
fixper.ffixes periodic conditions in a coordinate scan output
fpc.ffixed partial charge model of IR and VCD
fphase.funifies phases of two vibrational S-vectors
ftry.foriginal force field scaling program
g94bbb.frewrites Gaussian cubes in a file readable by density.pas
gar.fextracts force field, atomic polar and axial tensors and polarizability derivatives from Gaussian 03 archive
gar9.fextracts force field, atomic polar and axial tensors and polarizability derivatives from Gaussian 09 archive (Josef Kapitan's version)
garttt.fextracts frequency-dependent polarizability derivatives from Gaussian output
garw.fGaussian for windows gar.f version
gcomp.fa statistical analysis of a set of geometries gcomp.doc
genchar.fgenerates charges around a solute based on a MD solvatation
getfpc.fextracts Mulliken charges from Gaussian output
gg.fget geometry from Gaussian output
ggbest.fgets lowest-energy geometry from Gaussian output
ggopt.fgets optimized geometry from Gaussian output
gjjconf.fextracts J-coupling constants from Gaussian output
gnmr.fextracts shielding from Gaussian output
gnmrconf.fextracts shielding from Gaussian output
goin.fmakes inputs for the original scaling program
goverlap.fanalyses a set of geometries
guvcd.fextracts electronic excitations from Gaussian output
guvcde.fextracts electronic excitations from gaussian and calculates CD/MCD by SOS method, see guvcde.doc
hydr.fempirical force field water correction
hypep.fempirical force field water correction
hypep_ttt.fempirical force field water correction
ict.fTensor transfer (see cctn.f), but in internal coordinates
inco.fCartesian-internal coordinate conversion
inputcage.fdefine a grid around a molecule for orbital etc. plotting
integral.fa 3D integration
intt.fRewrites tensors into internal bond-based coordinates
iraich5.f5-member ring coordinates
joinroatab.fjoins many .TAB files
jointab.fjoins many .TAB files
kuknasodik.fanalyses Na position around a DNA molecule (for MD)
kuknauhly.fanalyses DNA torsional angles in MD
listprna.fsupplementary, statistics of a geometry parameterset
makebonds.fgenerate bonds for a molecule based on inter-atomic distances
makef.fextracts Tinker MD geometries into FILE.X
makef2.fextracts Tinker MD geometries into FILE.X, atom interval accepted
makefc.fextracts CPMD geometries into FILE.X
mcmtorsion.fgeometry parameters from a list of geometries
mroa.f for simulation of rotationally resolved magnetic Raman optical activity (and vibrational circular dichroism)
mulliken.fas getfptc.f, gets Mulliken charges
ndft.fDisplays vibrational harmonic wafefunction/density
ndft_m4.fDisplays vibrational anharmonic wafefunction/density
ndft_w.ffits nuclear charge density form a harmonic wavefunction
new1.fdefines 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
new2.fdefines scaling factors and atomic masses for vibrations
new3.fcalculates vibrational frequencies in internal coordinates
new4.fcalculates vibrational frequencies in Cartesian coordinates
new4big.fcalculates vibrational frequencies in Cartesian coordinates, very large molecules (Davidson diagonalization)
new4ft.fIR and VCD spectra of large molecules by Fourier propagation (without diagonalization)
new4ftq.fIR and VCD spectra of large molecules by Fourier propagation (without diagonalization), parallel version
new5.fproduces IR and VCD spectra from dipole derivatives and S-matrix
new5psi.fproduces IR and VCD spectra from dipole derivatives and S-matrix, for arbitrary system size
new6.fproduces Raman and ROA spectra from polarizability derivatives and S-matrix
new7.finelestic neutron scattering
newa.fautomatic vibrational spectra generation
numforce.fcalculates force field (Hessian) from many gradients
peswf.fvibrational function for anharmonic molecular motions peswf.doc
pmz.fGaussian input generation, also for numerical differentiations pmz.doc
prepflex.fempirical FF correction
prepnumf.fprepares inputs for a numerical differentiation (obsolete)
prepq.fmakes script driving optimization in normal modes of many files
qgrad.foptimization in normal mode coordinates QGRADoptions.doc runopt script quick start packet
quicksor.fsorting programs
random.fa random number generator
rdf.fradial distribution function for MD simulations
rdf3d.f3-D solvent probability distribution from MD simulations rdf3d.doc
readnmr.fextract NMR parameters from Gaussian output
redim.fstring substitutions if a list of files
rewritebasis.frewrites Gaussian-Turbomole basis formats
rnsos.tgzprogram for Sum Over State Calculations
rotdip.fcomparemo.f output manipulation
rtt.fextracts Turbomole output
rwbc.freplace water in Gaussian input by charges
rxyzt.fconverts Turbomole coord into FILE.X
S4.zipanharmonic vibrational energies and properties S4.doc analysis of multiple conformers in Gaussian output
specomp.foptical spectra comparison and fit
ssd.fsupporting program for ch3.f, normal mode phase correction during the scan
stretch.fstretch a molecule according a normal mode displacement
surfaces.fPES smoothing, to peswf.f
tabprnf.fgenerates XY spectrum from intensities in .TAB files
tinkerinp.fmakes Gaussian input form Tinker geometries
tinkertomcm.fgeometry conversion
tinkertorsion.fTinker MD coordinate statistics
Tinker with Helical Periodic Boundary ConditionsTinker 6.2 modified source code
turbo.fextracts electronic transitions from Turbomole output
turbog.fextracts electronic transitions from Turbomole output
v3atm.fdefines polarizabilities in internal molecualr frame
wham.fcalculates 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.fmakes Gaussian input from a .x (mcm format) file
xshell.fselects a solvent shell around a molecule xshell.doc
xtorsion.fcalculates internal coordinates for a set of geometries
zaser.fwrites a big file on the disk

Pascal (Delphi) Programs
density.ziporbital and density visualization
mcm95.zipmolecular graphics
magnet.zipliquid chromatography simualtion (MD)
monitor.zipdisk space monitor
play.zipvibrational normal mode displacement visualization spectra viewer SC95.doc
tabprn.zipspectra generation from intensity tables