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wzkchem5
  • Member for 4 years
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4 votes

Validity of adiabatic approximation in TDDFT

4 votes
Accepted

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

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

4 votes
Accepted

ORCA crashes because of RI approximation?

3 votes
Accepted

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

3 votes
Accepted

ORCA Error: NCalcs not set

3 votes

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

3 votes

How do scalar states with different multiplities make spin-forbidden reactions possible?

3 votes
Accepted

Failure to converge geometry of ringed structure

3 votes
Accepted

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

3 votes

How to model TS for given a small biomolecular system?

3 votes

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

2 votes
Accepted

How to get a two-electron expectation value for atoms in PySCF?

2 votes
Accepted

UseSym Keyword in ORCA fails to find appropriate number of SALCs

1 vote

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

1 vote

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

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