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Feodoran's user avatar
Feodoran's user avatar
Feodoran
  • Member for 7 years, 1 month
  • Last seen more than a month ago
  • Germany
27 votes
Accepted

What exactly is meant by 'multi-configurational' and 'multireference'?

15 votes
Accepted

While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so?

14 votes

PBE vs. PBEPBE functional

14 votes
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The difference between CASSCF and MCSCF methods

14 votes
Accepted

What is the difference between a configuration state function and a Slater determinant?

13 votes

Is it possible to find the ratio of isotopes only given the mean mass number?

12 votes
Accepted

How to compute 2-electron integral for Hartree-Fock code?

12 votes

Why must basis sets used in computations be non-orthogonal?

11 votes
Accepted

How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?

10 votes
Accepted

Can orbitals in a molecule be occupied via excitation like they can in atomic orbitals?

9 votes
Accepted

Transforming AO basis electron repulsion integrals into molecular spin orbital basis?

9 votes

A comprehensive list of theoretical approximations that are used in computational chemistry

8 votes

Is the boundary of an atom well defined?

8 votes

The CASSCF orbitals

8 votes
Accepted

According to MO theory, why is the dilithium cation more stable than the dilithium anion?

7 votes

Why are the radial wavefunction and radial distribution function different?

7 votes
Accepted

Quantum numbers required to specify the position of an electron

7 votes

What is the difference between statistical mechanics and quantum mechanics in terms of accuracy?

7 votes
Accepted

How to read electron energy levels abbreviations?

7 votes
Accepted

Lone pairs in MO theory?

7 votes

The definition of density

6 votes

What constraints are imposed on a wavefunction by the symmetry of the system?

6 votes

Proof of Brillouin's theorem using the diagonality of the Fock matrix

6 votes
Accepted

What is meant when people say a molecule has high multi-reference character?

6 votes

Why does water weaken ion ion attractions?

6 votes
Accepted

Can someone tell the me the data bank which has all the STO-3G basis sets for many electron atoms?

6 votes
Accepted

Correlation energy in quantum chemistry

6 votes

Strange "far out" orbitals in HF and DFT calculations. Why do they occur?

6 votes
Accepted

Molpro - Simple explanation of OCC, CORE, FROZEN and CLOSED orbitals

5 votes
Accepted

Can Hartree-Fock mix more orbitals than there are electrons?