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wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5
  • Member for 3 years, 11 months
  • Last seen this week
8 votes
Accepted

QuasiRRHO in Orca

5 votes
Accepted

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

7 votes

Which expectation values can be determined with KS orbitals?

8 votes
Accepted

Acceleration of 8110823001207866000 m/s^2 by using Coulomb's law: did I do it right?

6 votes

Calculation of pH in Molecular Dynamics simulation?

14 votes
Accepted

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

1 vote

How may I verify that my A matrix for TDA (Tamm-Dancoff Approximation of TD-DFT) from PySCF is correct?

5 votes

Continuous Coordination Number Definition

16 votes

How reactivity of a organic molecule depends upon HOMO and LUMO

6 votes
Accepted

Reintegrate calculation results from ORCA using finer grid?

2 votes
Accepted

UseSym Keyword in ORCA fails to find appropriate number of SALCs

4 votes
Accepted

ORCA crashes because of RI approximation?

3 votes
Accepted

ORCA Error: NCalcs not set

3 votes
Accepted

Does the relaxed density (and therefore the relaxed orbitals) depend on the final energy in OO-DHDF+D calculations?

1 vote

Calculating vertical excitation energies at the DLPNO-STEOM-CCSD Theory level

19 votes
Accepted

Choice of coordinate system for geometry optimization

10 votes
Accepted

How accurate is DFTB+ in reproducing DFT result?

6 votes
Accepted

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

5 votes
Accepted

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

5 votes

Adsorption of Zn2+ on the metallic surface in VASP

4 votes
Accepted

Usual way of computing exchange-correlation potential on a simple case H2 (RKS, LDA)

5 votes

Computing the rotational entropy in RRHO approximation

16 votes
Accepted

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

3 votes
Accepted

Molecular Basis set construction (STO-3G) for BeH2

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?

9 votes
Accepted

How is the zero energy defined for molecular orbitals?

8 votes
Accepted

Effective core potential (ECP) calculations

3 votes

Is this method of obtaining only the exact "other" densities, and no other properties w.l.o.g, correct?

4 votes
Accepted

Binding energy with ONIOM

6 votes

Does the RI method actually accelerate basis convergence of MP2, "by one more zeta"?