network profile
| bio | website | molecular.cz/~fackovec |
|---|---|---|
| location | Prague, Czech Republic | |
| age | 23 | |
| visits | member for | 1 year, 1 month |
| seen | Jan 10 at 17:45 | |
| stats | profile views | 12 |
|
May 9 |
comment |
Density of classical states in quantum theory @Ron: postHF = post-Hartree-Fock |
|
May 9 |
comment |
Density of classical states in quantum theory @genneth: DFT is exact only theoretically. noone has ever found correct functional. it is like telling that using configurational integral is exact solution, but it is just rephrasing the problem. |
|
Apr 24 |
comment |
Density of classical states in quantum theory DFT is an approximation often called an expensive RNG. I talk about some precise stuff, exact wavefunction. Not those coupled cluster or PIMC approximations. |
|
Apr 10 |
comment |
How to find that a molecule has zero spin? Pauli exclusion priciple implies only that only 2 electrons can occupy 1 orbital. Energetic degeneracy of more distinct orbitals can cause some orbitals to be only singly occupied. There is also a Hund principle of maximum multiplicity (electrons having same spin repel less each other resulting in lower energy). So not all atoms/ions/compounds with even number of electrons have zero spin. |
|
Apr 10 |
comment |
What formulae for calculating fluid pressure change involves these parameters? It seems to be volumetric flow. I do not see viscosity in the formula. |
