Matter Modeling
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wzkchem5
  • Member for 3 years, 5 months
  • Last seen more than a week ago
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101 Answers

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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

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?

4 votes
Accepted

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

4 votes

Adsorption of Zn2+ on the metallic surface in VASP

5 votes

Computing the rotational entropy in RRHO approximation

5 votes
Accepted

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

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"?

3 votes

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

9 votes

How spin-orbit coupling makes spin-forbidden reactions possible?

5 votes
Accepted

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

3 votes
Accepted

Failure to converge geometry of ringed structure

2 votes

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

6 votes
Accepted

Calculation of pH dependence for small molecules

10 votes
Accepted

Is it possible to calculate the pka value of different H atoms on one molecule?

15 votes
Accepted

What does machine learning learn about DFT?

3 votes

How to model TS for given a small biomolecular system?

4 votes
Accepted

A different way to optimize triplets?

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