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wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5
  • Member for 3 years, 10 months
  • Last seen this week
25 votes
Accepted

Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?

19 votes
Accepted

Choice of coordinate system for geometry optimization

18 votes

Is it right to neglect very small imaginary frequencies?

16 votes

How reactivity of a organic molecule depends upon HOMO and LUMO

16 votes
Accepted

How do we know how much computational power is required for a particular calculation?

15 votes

Keesom and Debye forces in DFT

15 votes
Accepted

What are the physical reasons if the SCF doesn't converge?

15 votes
Accepted

What does machine learning learn about DFT?

14 votes

Why is my ORCA calculation of nitrogen iodide failing?

14 votes

What is the minimum basis set one should use?

14 votes

How do you incorporate hydrogen bonding into molecular simulations?

14 votes
Accepted

pyscf: Why should the choice of pseudopotential determine the total energy, and not the physics?

13 votes

How can I learn LaTeX?

13 votes
Accepted

Convert reduced density matrix from M.O. to A.O. basis

12 votes

Why is uncertainty not a big problem in computational chemistry?

12 votes

Can DFT simulate chemical reactions?

12 votes
Accepted

Simulating autoionization of small molecules using DFT or AIMD

12 votes

Are there any benchmark test sets for UV-vis absorption maxima?

11 votes

How to explain to a five year old why "DFT with local exchange–correlation functionals do(es) not describe van der Waals interactions accurately"?

11 votes

What are the advantages of the Davidson diagonalization method over other sparse matrix diagonalization methods?

10 votes
Accepted

Can the dehydrogenation energy be negative?

10 votes
Accepted

Accuracy trade-off between energy and density in DFT calculations

10 votes

MD: How to estimate number of timesteps to converge a property

10 votes
Accepted

Does the spin polarised DFT calculation mean broken time reversal symmetry?

10 votes
Accepted

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

10 votes
Accepted

Are density functionals distributive over densities?

10 votes
Accepted

How accurate is DFTB+ in reproducing DFT result?

10 votes
Accepted

Analytic gradient and hessian for B3LYP

9 votes

How spin-orbit coupling makes spin-forbidden reactions possible?

9 votes
Accepted

How is the zero energy defined for molecular orbitals?