Rate calculations with Py-ChemShell

Py-ChemShell
1

I am sorry to bother but I am a little bit confused about how to run rate calculations with Py-Chemshell.
I didn’t see any section on rate calculations in the Py-ChemShell manual but I was looking at the Tcl one trying to make it work. Once reactant and ts have been calculated, my doubts are:

How can I let the input file read the qts_reactant.txt, qts_ts.txt, and class.in files? Is there a specific keyword for reading “.txt” and “.in” files?

Is it necessary to read the coordinates of the reactant and TS state with .xyz/.pun files?

Thank you very much in advance for your help

Here is my input file. The output error is about reading the external Hessian

from chemsh import *

rs = Fragment(coords=“reactant_opt.pun”)
ts = Fragment(coords=“ts.pun”)

theory = ORCA(frag=rs, method=“dft”, functional=“blyp”, basis=“def2-svp”)
opt = Opt(theory=theory, frag2=ts, thermal=True, rate=True, inithessian=5)
opt.run()

2

Hi,

Apologies but at present the rate calculation functionality in DL-FIND is not tested in combination with Py-ChemShell. We will aim to fix this in the next release of the code.

Best wishes,

Tom

3

Dear Tom,

Thank you very much for your reply.

Kind regards,

Stefano