Matter Modeling
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Andrea's user avatar
Andrea's user avatar
Andrea
  • Member for 2 years, 11 months
  • Last seen more than a month ago
  • Germany
Profile Activity

15 Questions

Score Activity Newest Views
10 votes
1 answer
548 views

Is it possible to calculate the pka value of different H atoms on one molecule?

9 votes
1 answer
196 views

Energy cut-off value for conformer calculations

8 votes
1 answer
70 views

PES of Tetramethylthiuramdisulfid / Problem with Disulfidbridge

8 votes
1 answer
56 views

Simulation of electronic potential from nanoparticles interacting with molecules

7 votes
1 answer
582 views

ESP of molecule with charge

6 votes
0 answers
189 views

Unresolvable inconsistency between charge and multiplicity and orbital occupancies. Error while Distance Scan [closed]

6 votes
3 answers
1k views

Units of energy in Gaussian

5 votes
1 answer
603 views

How to alter the charge and multiplicity of a molecule in Gaussian?

5 votes
1 answer
222 views

Calculated Redoxpotential is too far away from experimental value

5 votes
1 answer
373 views

Calculation of pH dependence for small molecules

4 votes
2 answers
553 views

Find with grep in terminal last hit in log file

4 votes
0 answers
84 views

Optimization converged but frequency calculation does not [closed]

3 votes
0 answers
668 views

Installation of GaussView on Linux Ubuntu 20.04.2 ARM [closed]

3 votes
0 answers
32 views

Problem with installation of Multiwell Software package and open mpi [closed]

2 votes
0 answers
570 views

Gaussian Job File with Variables and Link1

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