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

8 votes
Accepted

Numerical Frequency Parallelization in ORCA

8 votes

Kramer's Degeneracy and Antiferromagnetism

6 votes
Accepted

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

7 votes
Accepted

Modify ORCA orbitals for CASSCF

6 votes

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

12 votes

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

9 votes
Accepted

Accuracy trade-off between energy and density in DFT calculations

14 votes

How do you incorporate hydrogen bonding into molecular simulations?

9 votes

Soil Modelling: Getting accurate Thermal Conductivity values

14 votes

What is the minimum basis set one should use?

9 votes
Accepted

Replacement from minimizing the energy to solving the KS equation (or eigenvalue problem)

13 votes

How can I learn LaTeX?

3 votes

Question regarding conflicting results of checking the electron-preciseness of isoelectronic species via NBO and EHM calculations

4 votes

Simplifying double integrals of isotropic functions

5 votes
Accepted

Relationship between functional derivative and potential value at a position

6 votes

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

8 votes
Accepted

Ground State energy trick for many-body electronic structure calculations?

11 votes

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

8 votes

Understanding emission spectra using TDDFT calculation

8 votes
Accepted

How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

6 votes
Accepted

Multi-configurational self-consistent field coefficients

9 votes

Calculate number of electrons per shell for an atom

12 votes

Why is uncertainty not a big problem in computational chemistry?

7 votes
Accepted

How can I calculate the energy gap between the singlet and triplet state using ORCA?

10 votes
Accepted

Can the dehydrogenation energy be negative?

13 votes
Accepted

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

10 votes
Accepted

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