All Questions
5
questions
0
votes
0
answers
47
views
Reduction of direct product representation
When we do the reduction of the reducible representation generated from the total wavefunction expressed as product of MOs of appropriate symmetry, we can find the direct sum of more than one ...
- 101
0
votes
0
answers
54
views
Group theory and exact Eigenfunctions of Hamiltonian
I think I've understand why the real Eigenfunctions of Hamiltonian belong to a given irreducible representation and I've read that also MOs have to transform as irreducible representation due to the ...
- 101
2
votes
0
answers
42
views
Commutating operators of angular momenta
I've studied the formal procedure to pass from the uncoupled basis set of individual angular momenta to the coupled basis set of total angular momenta for polyelectronic atoms.
I start from an ...
- 101
-1
votes
1
answer
489
views
How to give different Basis set to different atoms in molecules using GAMESS-US [closed]
I am new to GAMESS-US, I am trying to do UHF for DyC10H10 while giving different basis set to Dy, C, H to reduce the computational cast.
Until I tried with following input using manual.
OUTPUT
*** ...
- 11
-1
votes
1
answer
66
views
Help understanding the equation for Spin Energy in Zero Field
I’m working with a system that experiences spin frustration and for me this is the first time dealing with such a phenomenon. To grasp the concept, I’ve decided to go to the basics and read the ...
- 485