All Questions
6
questions
6
votes
0
answers
278
views
Where to find experimental spin-orbit coupling constants?
I am searching for experimental spin-orbit coupling constants, particularly for main group elements and Cr(0) to calculate correlation consistent Composite Approach (ccCA) energetics. This method ...
- 61
2
votes
0
answers
126
views
Antisymmetrized Product of Strongly Orthogonal Geminal (APSG) method
To get a deeper understanding of electronic structure methods, like Hartree-Fock, MP2, and Coupled Cluster method, there are many small programs (codes) available in Python, C++ or Fortran, for ...
- 131
10
votes
3
answers
851
views
What is Nesbet's theorem?
In a talk by Frank Neese there was a slide with title "Nesbet's theorem" and an equation indicating something like "if your wavefunction has the double excitation amplitudes correct, then you can get ...
- 1,452
4
votes
1
answer
414
views
Where can I get potential energy surface for simple molecules?
I'm looking for potential energy functions for simple molecules, such as water or hydrogen sulfide. I only need the region around the equilibrium geometry, preferably as a Taylor series expanded in ...
- 1,696
13
votes
1
answer
1k
views
Why does bond length decrease with increased basis set quality for SCF methods?
From Reviews in Computational Chemistry Vol. 5, for $\ce{H2O}$ using HF, MP2, CCSD, and CCSD(T), all lengths in angstroms:
$$
\small
\begin{array}{rcccc}
\text{Basis} & \text{HF} & \text{MP2}...
- 7,499
4
votes
1
answer
222
views
Suggestions for simulating transport through membranes with Molecular Dynamics (MD) and Monte Carlo (MC)?
I'm intending to perform a simulation of the transport of simple ions or water through perm-selective membranes, using Molecular Dynamics (MD) and/or Monte Carlo (MC). I've read around that, in ...
- 323