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Tyberius's user avatar
Tyberius's user avatar
Tyberius
Moderator
  • Member for 3 years, 11 months
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42 votes
Accepted

What is the closest thing we have to "the" universal density functional?

24 votes

Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?

23 votes

What are the main computational frameworks used in materials modeling?

20 votes

What are the types of charge analysis?

20 votes

What are the types of DFT?

20 votes
Accepted

What does B3LYP do well? What does it do badly?

18 votes

Where is the extended Hückel method (EHM) still used today?

18 votes
Accepted

Is LDA better than GGA for elastic constants?

18 votes

Is it necessary to optimize structures obtained from a cif file?

16 votes
Accepted

How to find Young's Modulus using stress strain curve using Python?

16 votes
Accepted

GUIs for Quantum Chemistry... Where are they?

14 votes

Is the DYNAMO code developed by LAMMPS still available?

14 votes

Computational tool for identification of activity cliff

14 votes
Accepted

Why is CPHF/CPKS necessary for calculating second derivatives?

14 votes
Accepted

How can I specify different theory levels for different atoms in Gaussian?

13 votes

What are the common acronyms in Materials Modelling?

13 votes

What functions other than Gaussians are used for orbital basis sets?

13 votes
Accepted

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

13 votes

What are the pitfalls for new users of DFT?

13 votes
Accepted

What methods are available for excited state calculations in solids?

13 votes

Do bonds between the atoms influence ab-initio energies?

12 votes
Accepted

Bond Order: When and how is it used today?

12 votes

Is there any relevant DFT formalism apart from the Kohn-Sham approach?

12 votes
Accepted

Why were no correlation consistent basis sets for potassium contracted for a non-relativistic Hamiltonian?

12 votes

What are the types of SCF?

11 votes

How many spin states do Cu+ and Cu2+ have and why?

11 votes

CCSD(T) Transition State and Ground State Calculations in Gaussian09: "Unable to Determine Lambda"?

10 votes

Calculating binding energy between two systems

10 votes

How should I compare different basis sets for post-Hartree-Fock methods?

10 votes
Accepted

Why are Norm-conserving Pseudopotentials considered so important?

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