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

How might inclusion of a Grimme dispersion correction influence a simulation of a dense liquid that is not water?

6 votes

Non-Convergence of the XC functional in the sense of a Taylor series

6 votes

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

6 votes

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

6 votes

What does vacuum signify in the simulation box after the simulation?

6 votes

Are there efficient open source implementations of electrostatic potential integrals?

6 votes
Accepted

Why does the S squared value have no meaning in Density Functional Theory?

6 votes

POSCAR data file for a 2D system

6 votes
Accepted

How to estimate adsorption energy of Li atom on graphene?

6 votes
Accepted

Reintegrate calculation results from ORCA using finer grid?

6 votes
Accepted

Error in UCCSD(T) Calculation in PySCF for S atom?

6 votes

Calculation of pH in Molecular Dynamics simulation?

6 votes
Accepted

Multi-configurational self-consistent field coefficients

6 votes
Accepted

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

6 votes
Accepted

Why does the PBE XC functional not appear to be a sum of exchange and correlation energy?

5 votes
Accepted

A different way to optimize triplets?

5 votes
Accepted

Relationship between functional derivative and potential value at a position

5 votes

Can we assume that the intraceullular pH and intermembrane pH are the same when calculating the protonation state of a protein subunit?

5 votes

Adsorption of Zn2+ on the metallic surface in VASP

5 votes

Computing the rotational entropy in RRHO approximation

5 votes
Accepted

Closed-form expression for excitation energies, given the exact XC functional

5 votes
Accepted

What quantity to perform CBS extrapolation on for adsorption/binding energies?

5 votes

Can the color of gold metal be reproduced by modeling only the conduction electron band structure, or do atomic absorption lines contribute?

5 votes
Accepted

Quantum Chemistry software that can calculate nonadiabatic coupling vectors between excited states using DFT/TDDFT

5 votes
Accepted

Does it make any sense to run a TD-DFT calculation with Finite-Temperature SCF active?

5 votes
Accepted

Non-equilibrium CPCM for Orca Absorption Spectra

4 votes
Accepted

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

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

Can a MO energy computed from a HF or DFT calculation for one molecule be directly compared to that of another molecule?

4 votes
Accepted

Binding energy with ONIOM