wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5
  • Member for 3 years, 8 months
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15 votes
Accepted

What does machine learning learn about DFT?

3 votes

How to model TS for given a small biomolecular system?

5 votes
Accepted

A different way to optimize triplets?

7 votes

Vertical transition, 0-0 transition, and experimental spectra

10 votes
Accepted

Are density functionals distributive over densities?

7 votes
Accepted

DFT-D2 calculations in VASP and Gaussian

4 votes

Validity of adiabatic approximation in TDDFT

6 votes
Accepted

how can I distiguish between pi-pi* or n-pi* while doing a TDDFT calculus on gaussian?

8 votes
Accepted

QuasiRRHO in Orca

7 votes
Accepted

Which formalism is better suited to model a crystal with defects: Hartree–Fock, Kohn–Sham, or something else?

9 votes
Accepted

ORCA: Dipole moment of LiH from SP calculation

12 votes
Accepted

Simulating autoionization of small molecules using DFT or AIMD

10 votes
Accepted

Analytic gradient and hessian for B3LYP

8 votes
Accepted

Where can I find this formula?

7 votes
Accepted

Why does the temperature fluctuate severely during the AIMD using an NVT ensemble?

4 votes

Can a spin-flip TD-DFT singlet ground state wavefunction be written as a sum over MOs with occupancy information?

4 votes
Accepted

ORCA: meaning of numbers in ORCA.out of MOLECULAR ORBITALS for STO-3G Lithium

5 votes
Accepted

Non-equilibrium CPCM for Orca Absorption Spectra

9 votes

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

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"?

7 votes

Transforming from CI basis to MO basis

12 votes

Can DFT simulate chemical reactions?

18 votes

Is it right to neglect very small imaginary frequencies?

15 votes
Accepted

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

9 votes

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

25 votes
Accepted

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

7 votes
Accepted

Why don't we use the principal quantum number when building the projected density of state?

6 votes

Recommended code to do XAS/XES/RIXS calculations with?

6 votes

Exploiting 8-fold symmetry of ERI tensor for building Coulomb and Exchange matrices

16 votes

How reactivity of a organic molecule depends upon HOMO and LUMO