Dmitry Eremin's user avatar
Dmitry Eremin's user avatar
Dmitry Eremin's user avatar
Dmitry Eremin
  • Member for 3 years, 10 months
  • Last seen more than a month ago
19 votes
3 answers
313 views

Correct jobs sequence for transition-state (TS) search

18 votes
1 answer
412 views

How to set up a local server for iQmol on macOS?

14 votes
2 answers
891 views

What is the most user friendly software for frequency visualization rendering?

13 votes
2 answers
641 views

How to export a calculated Raman spectrum in Q-Chem, as a Gaussian profile?

13 votes
1 answer
194 views

TS-search with explicit solvent

12 votes
1 answer
586 views

Is there a software that can calculate collision cross-sections involving molecules with several atoms?

11 votes
1 answer
86 views

Parse linked frequency calculations with cclib

11 votes
2 answers
186 views

Which SCF energy to use to plot PES after calculations with SMD?

10 votes
1 answer
285 views

When running DFT on Q-Chem with an HPC cluster, why is parallelization with OpenMP faster than with MPI?

10 votes
1 answer
3k views

Molden installation on macOS?

5 votes
0 answers
244 views

Q-Chem gives "Hessian Appears to have all zero or negative eigenvalues" error when calculating Frequencies [closed]

5 votes
2 answers
356 views

How to visualize a slice of the unit cell?