Downloads¶
A single combined index of every downloadable file on the site, input/output files from the tutorials plus the standalone scripts and Fortran codes. Use the search box or the filter menu (by Software or Category) to narrow it down.
All Downloadable Files¶
| File | Category | Software | Description | Download |
|---|---|---|---|---|
h2o-rhf.inp |
Input File | GAMESS | Water — RHF at sto-3g | h2o-rhf.inp |
h2o-rhf.log |
Output File | GAMESS | Water — RHF at sto-3g | h2o-rhf.log |
h2o-cis.inp |
Input File | GAMESS | Water — CIS, 3 state at sto-3g | h2o-cis.inp |
h2o-cis.log |
Output File | GAMESS | Water — CIS, 3 state at sto-3g | h2o-cis.log |
dae-cas.inp |
Input File | GAMESS | DAE — CASSCF(4,4), 3 state at CCD | dae-cas.inp |
dae-cas.log |
Output File | GAMESS | DAE — CASSCF(4,4), 3 state at CCD | dae-cas.log |
dae-xpt.inp |
Input File | GAMESS | DAE — XMCQDPT(4,4), 3 state at CCD | dae-xpt.inp |
dae-xpt.log |
Output File | GAMESS | DAE — XMCQDPT(4,4), 3 state at CCD | dae-xpt.log |
formicacid-energy.com |
Input File | Gaussian | Formic Acid Dimer — Single Point Energy, b3lyp/6-31g | formicacid-energy.com |
formicacid-energy.log |
Output File | Gaussian | Formic Acid Dimer — Single Point Energy, b3lyp/6-31g | formicacid-energy.log |
formicacid-opt.com |
Input File | Gaussian | Formic Acid Dimer — Geometry Optimization, opt b3lyp/6-31g | formicacid-opt.com |
formicacid-opt.log |
Output File | Gaussian | Formic Acid Dimer — Geometry Optimization, opt b3lyp/6-31g | formicacid-opt.log |
formicacid-freq.com |
Input File | Gaussian | Formic Acid Dimer — Frequency, freq b3lyp/6-31g | formicacid-freq.com |
formicacid-freq.log |
Output File | Gaussian | Formic Acid Dimer — Frequency, freq b3lyp/6-31g | formicacid-freq.log |
formicacid-opt+freq.com |
Input File | Gaussian | Formic Acid Dimer — Optimization+Frequency, opt+freq b3lyp/6-31g | formicacid-opt+freq.com |
formicacid-opt+freq.log |
Output File | Gaussian | Formic Acid Dimer — Optimization+Frequency, opt+freq b3lyp/6-31g | formicacid-opt+freq.log |
formicacid-ts.com |
Input File | Gaussian | Formic Acid Dimer — Transition State Search, TS opt+freq b3lyp/6-31g | formicacid-ts.com |
formicacid-ts.log |
Output File | Gaussian | Formic Acid Dimer — Transition State Search, TS opt+freq b3lyp/6-31g | formicacid-ts.log |
formicacid-IRC.com |
Input File | Gaussian | Formic Acid Dimer — IRC, TS opt+freq b3lyp/6-31g | formicacid-IRC.com |
formicacid-IRC.log |
Output File | Gaussian | Formic Acid Dimer — IRC, TS opt+freq b3lyp/6-31g | formicacid-IRC.log |
formicacid-opt-nmr.com |
Input File | Gaussian | Formic Acid Dimer — NMR, giao b3lyp/6-31g | formicacid-opt-nmr.com |
formicacid-opt-nmr.log |
Output File | Gaussian | Formic Acid Dimer — NMR giao b3lyp/6-31g | formicacid-opt-nmr.log |
formicacid-stability.com |
Input File | Gaussian | Formic Acid Dimer — Wavefunction Stability b3lyp/6-31g | formicacid-stability.com |
formicacid-stability.log |
Output File | Gaussian | Formic Acid Dimer — Wavefunction Stability b3lyp/6-31g | formicacid-stability.log |
formicacid-scan.com |
Input File | Gaussian | Formic Acid Dimer — Coordinate Scan b3lyp/6-31g | formicacid-scan.com |
formicacid-scan.log |
Output File | Gaussian | Formic Acid Dimer — Coordinate Scan b3lyp/6-31g | formicacid-scan.log |
h2o_rhf.inp |
Input File | ORCA | Water — rhf at def2-SVP |
h2o_rhf.inp |
h2o_rhf.out |
Output File | ORCA | Water — rhf at def2-SVP |
h2o_rhf.out |
dae-cas.inp |
Input File | ORCA | DAE — casscf at def2-SVP |
dae-cas.inp |
dae-cas.out |
Output File | ORCA | DAE — casscf at def2-SVP |
dae-cas.out |
g09.sh |
Bash Script | Gaussian | PBS submission script for Gaussian jobs. Works on any PBS system with minor path changes. | g09.sh |
gamess.sh |
Bash Script | GAMESS | PBS submission script for GAMESS jobs. Works on any PBS system with minor path changes. | gamess.sh |
orca.sh |
Bash Script | ORCA | PBS submission script for ORCA jobs, including handling of the initial guess orbitals (.gbw) file. |
orca.sh |
orca-start.sh |
Bash Script | ORCA | Same as orca.sh, for a fresh start with no initial guess orbitals (.gbw) file provided. |
orca-start.sh |
nmr.sh |
Bash Script | Gaussian | Driver script for extracting NMR shift data from Gaussian NMR log files. Run bash nmr.sh for usage instructions. |
nmr.sh |
nmr-shift.f90.back |
Fortran Code | Gaussian | Extracts NMR shielding/shift values from a Gaussian NMR log file. Called by nmr.sh. |
nmr-shift.f90.back |
nmr-combine.f90.back |
Fortran Code | Gaussian | Combines NMR shift data across atoms/runs. Called by nmr.sh. |
nmr-combine.f90.back |
orca-mos.sh |
Bash Script | ORCA | Generates Jmol-viewable molecular orbitals from an ORCA .gbw output, using orca-mo-script. |
orca-mos.sh |
orca-mo-script |
Script | ORCA | Helper script called internally by orca-mos.sh — not normally run directly. |
orca-mo-script |
operator-make.sh |
Bash Script | MCTDH | Builds the MCTDH operator file. Covered in Operator File Generation. | operator-make.sh |
operator.f90.back |
Fortran Code | MCTDH | Fortran source used alongside operator-make.sh. Covered in Operator File Generation. |
operator.f90.back |
dis.f90 |
Fortran Code | Gaussian → GAMESS | Generates distorted GAMESS input files along each normal mode from a Gaussian frequency calculation, given a distortion factor. | dis.f90 |
pop.f |
Fortran Code | MCTDH | Compile and place in bin/; run from an MCTDH propagation output directory to generate pop.dat. Covered in Population Analysis. |
pop.f |
This list grows over time
New tutorials and tools get added regularly, each with their own input/output files or scripts. Check back, or use the search box above rather than bookmarking a specific row.