Matter Modeling
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wzkchem5
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99 Answers

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24 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

17 votes

Is it right to neglect very small imaginary frequencies?

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 does machine learning learn about DFT?

14 votes
Accepted

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

14 votes

How reactivity of a organic molecule depends upon HOMO and LUMO

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?

13 votes

How can I learn LaTeX?

12 votes

Why is uncertainty not a big problem in computational chemistry?

12 votes

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

12 votes

Can DFT simulate chemical reactions?

12 votes
Accepted

Simulating autoionization of small molecules using DFT or AIMD

11 votes

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

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

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

10 votes
Accepted

Can the dehydrogenation energy be negative?

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

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

10 votes
Accepted

Analytic gradient and hessian for B3LYP

10 votes
Accepted

How accurate is DFTB+ in reproducing DFT result?

9 votes

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

9 votes
Accepted

How is the zero energy defined for molecular orbitals?

9 votes

Is there a sequence/sum of commonly used, closed-form "DFT functional"s that mathematically converges to the exact exchange-correlation potential?

9 votes

Is It possible to do microkinetic modelling for liquid phase reactions, in the presence of a catalyst?

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