schnarc_md.py

[jsanvi11]

Dear Developers,

I hope this message finds you well.

I am encountering the following error while running Dynamics with Hessian:

"STOP 1
Warning: Decoherence correction turned off!
You have to give an initial state!"

Here is the submission command I used:

sh

python /home/tus35468/miniconda3/envs/ml2/bin/schnarc_md.py pred ../../../DBs/Fulvene.db ../../../Models/Model1 --hessian --nac_approx 1 0.037 0.037 >> NN.log 2>> NN.err

This is the last part of the output.log:

mathematica

Atom mask (only active):
1 C T
2 C T
3 C T
4 C T
5 C T
6 C T
7 H T
8 H T
9 H T
10 H T
11 H T
12 H T
Atom mask will be used for kinetic energy adjustment.

            Initial State and Coefficients

=============================================================

Setting state and coefficients for SHARC dynamics.

Could you please assist me in resolving this issue? Your help would be greatly appreciated.