All Questions
Tagged with quantum-chemistry reference-request
17
questions
3
votes
1
answer
129
views
Fluorescence quenching by palladium(II) vs. platinum(II) complexes
Why do we observe much stronger (in most cases complete) fluorescence quenching by $\ce{Pd^2+}$ than $\ce{Pt^2+}?$ I work with complexes of both metals and there is no real 100% explanation I can find ...
- 488
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
2
votes
0
answers
59
views
Can someone suggest me important references for deriving EOM in MCSCF?
I am currently starting a project dealing with MCSCF method. Can someone please give me references (papers or lecture notes are preferred) which may be considered as the "corner stones" in the history ...
- 261
13
votes
2
answers
221
views
What function is used to graph the potential curve of two hydrogens with parallel spins?
TL; DR
I am asking for
an analytic potential curve function for the triplet state of $\ce{H2}$ (preferred) with experimental parameters, or
experimental data (enough points to realise a smooth-...
- 7,111
5
votes
0
answers
108
views
Advanced Quantum Chemistry Reference for Reactivity Phenomena
I'm currently in organic synthesis seeking to develop quantitative "physical" (that of a physicist), rather than "chemical", intuition for areas where traditional VSEPR/ MO models cannot fully ...
- 168
3
votes
0
answers
122
views
Error hunting: Guidelines on detecting error cancellation and locating their sources as much as possible?
It is known in computational chemistry, when computing e.g. electronic ground states energy and geometric paramters (bond lengths, angles, torsions etc.) of a given molecule using an ab initio or DFT ...
- 698
7
votes
1
answer
285
views
Quantum mechanical (or QFT) description of mesomeric effect
This is rather a question about finding the right literature, since the answer would probably exceed a typical forum post.
In organic reactions, mesomeric and inductive effects are of tremendous ...
- 71
22
votes
1
answer
395
views
f-electrons in chemistry of heavy transition metals
In one lecture at a recent MCR-X conference I was puzzled by a side-note "f-hole is critical to describe DoS of $\ce{IrO2}$ correctly." The context was DFT periodic plane-wave calculations ...
- 21.7k
9
votes
1
answer
3k
views
How to choose proper active space in method such as CASPT2 and CASSCF?
I am confused about other research paper which use CASPT2 method. I am not clear about how to choose active space. What can I refer to? (tutorial reviews, papers, or any other things)
- 711
19
votes
3
answers
736
views
Do modern dispersion-corrected DFT methods give more accurate molecular geometries?
I was discussing with a colleague the use of modern dispersion-corrected density functionals. I take it almost as a given that the methods generally produce "better" (for some definition) geometries, ...
- 27.9k
30
votes
1
answer
636
views
Imaginary Bonding Interactions
Usually in chemistry, we deal with bonding interactions. That is, if I have the diatomic A-A molecule or A-B molecule, there's a favorable interaction (i.e., a bond) and a prototypical MO diagram like ...
- 27.9k
8
votes
1
answer
402
views
Tunneling corrections in reaction rates
I've studied Transition State Theory since I asked this a while ago, but so far I have not been able to find a detailed explanation of how tunneling corrections are implemented into reaction rates ...
user28429
22
votes
1
answer
970
views
DFT Code for Atoms : Sources
Some time ago I implemented the restricted and unrestricted Hartree-Fock methods. I had a lot of fun and I learned a lot. It goes without saying that Szabo and Ostlund's book "Modern Quantum Chemistry"...
user23061