Matter Modeling
wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5's user avatar
wzkchem5
  • Member for 3 years, 6 months
  • Last seen more than a week ago
Profile Activity

101 Answers

Score Activity Newest
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

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

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

1 2 3
4

Your privacy

By clicking “Accept all cookies”, you agree Stack Exchange can store cookies on your device and disclose information in accordance with our Cookie Policy.