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Roman's user avatar
Roman
  • Member for 3 years, 7 months
  • Last seen more than a month ago
27 votes
2 answers
3k views

Is it right to neglect very small imaginary frequencies?

6 votes
1 answer
108 views

Accurate electron-hole localization for charge-transfer transitions

10 votes
0 answers
158 views

Calculating single electron transfer [closed]

11 votes
0 answers
117 views

Should augmented basis be used for Hirshfeld charges? [closed]

8 votes
0 answers
86 views

Troubleshooting mechanistic calculation: Transition state energy and intermediate energy too close [closed]

7 votes
0 answers
84 views

Molecular dynamics to reproduce dispersion interactions [closed]

12 votes
1 answer
801 views

Analyzing MD trajectory: molecule orientation

9 votes
2 answers
3k views

Large pressure fluctuations in molecular dynamics

7 votes
1 answer
354 views

Molecular dynamics: how to pack system for desired density

5 votes
1 answer
79 views

Bulding host-guest polymer system for molecular dynamics

13 votes
2 answers
787 views

How to get potential energy surface from GAMESS?

9 votes
1 answer
619 views

A good software for DFT optimization and nonlinear optical properties

8 votes
0 answers
63 views

Reaction mechanism elucidation methodology [closed]

13 votes
1 answer
582 views

What is a good practical way to determine whether or not I need to use a multiconfigurational method?

10 votes
1 answer
200 views

A concern about IRC results

7 votes
1 answer
235 views

Software to generate compound library

4 votes
1 answer
154 views

Using double-hybrid functional instead of MP2 to avoid basis set dependence

7 votes
1 answer
97 views

High accuracy energy methods, are they worth it?

11 votes
1 answer
347 views

Calculating hyperpolarizability in NWChem