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Reaction studies: smoke test, clearer names, and what replaces DirDyVTST (2008) #330
Description
The two reaction study types have not been run end to end in this fork; the GUI suite only checks that their editors open.
- Gas Phase Reaction Study: reactants, products and transition state, DirDyVTST (
dirdyed) with NWChem, and the Polyrate editor for rate constants. - Condensed Phase Reaction Study: one Solvate task (Solvation Editor), then chained Metadynamics tasks (the MetaDyn registration: NWChem plane-wave PSPW, Car-Parrinello only).
Status of the external programs
- DirDyVTST: last version 2008, and it is listed among the programs no longer distributed from the University of Minnesota.
- Polyrate 17-C (2018, manual 2022): Apache 2.0. It reaches electronic-structure codes through interface programs (Gaussrate, Nwchemrate, ...). There is none for ORCA, and interfaces from before 2016 do not work with it.
- Pilgrim 2.0 (2020): MIT, Python, the same group. It does VTST with SCT tunnelling, multi-structural VTST, dual-level ISPE and kinetic Monte Carlo. Which codes it reads still has to be checked.
To do
- Smoke test of both study types: create the study, open each task's editor, generate the input, and run a small case where a code is available.
- Names that say what is computed, e.g. "Reaction Rates (VTST)" and "Reaction in Solution (Metadynamics)".
- Decide between keeping DirDyVTST, rebuilding the study on Pilgrim or on Polyrate with Gaussrate (ORCA/Gaussian instead of NWChem), or hiding it. The condensed phase study could take CP2K AIMD/metadynamics as a second code (CP2K: register the code, with a first editor, input generator and parser (periodic DFT+U geometry optimisation) #329).
Related: #221 (DirDyVTST editor redesign), #62 (DirDyGauss).
Activity
ohlincha commentedon Oct 14, 2026
DirDyGauss, the Gaussian counterpart that #62 proposes porting, dates from 1999 (https://comp.chem.umn.edu/dirdyg/). For Gaussian the current route is Polyrate 17-C with Gaussrate, or Pilgrim. If this issue settles on one of those, #62 is superseded.
ohlincha commentedon Oct 14, 2026
Pilgrim (github.com/cathedralpkg/Pilgrim, release 2021.5, MIT) has Gaussian and ORCA interfaces (
src/common/gaussian.py,src/common/orca.py,src/modpilgrim/pilorca.py). Polyrate 17-C and Gaussrate 17-B are freely downloadable from comp.chem.umn.edu/sds/. All three are available on the development machine.ohlincha commentedon Oct 14, 2026
Suggested direction, to decide when this is picked up: VTST with multidimensional tunnelling (Polyrate, Pilgrim) is used mainly by gas-phase kinetics specialists. Most users get rate constants from conventional TST (Eyring) on the reactant and transition-state frequency calculations, with a Wigner or Eckart tunnelling correction. A built-in reaction profile across a project's calculations (#175) with a conventional TST rate would work for every supported code without an external program. Pilgrim would then be an optional export for VTST/SCT.
Organizer: reaction studies no longer offered under New
ohlincha commentedon Oct 21, 2026
Direction (Andy, 2026-10-21): rates are computed inside ECCE, with no dependency on third-party programs (Pilgrim, Polyrate, Gaussrate). The reaction-study editor (DirDyVTST) was withdrawn in 9.1.1 (#331); this issue is what replaces it: conventional TST from the reactant, TS and product calculations already in a project (thermochemistry parsed), with Wigner and Eckart tunnelling corrections, and an Arrhenius/Eyring table and plot. Variational TST only if a lab needs it.