All Questions
Tagged with computational-chemistry reference-request
23
questions
3
votes
0
answers
85
views
How does one calculate the electronic difference density in practice?
I am interested in calculating electronic difference density maps. These have been described for quite a long time by Bader and others. For example, below is the fourth of a series of papers which ...
- 13.1k
4
votes
0
answers
83
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Calculating the energy of a molecule using probability distributions
I wish to calculate the energy for a protein where the position of all the C-alpha atoms is known.
One way is to calculate the pairwise distances between the atoms and then look up a probability ...
- 73
6
votes
0
answers
274
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
4
votes
1
answer
2k
views
Reference on Pople basis set
I need to write reference on 6-311++g(d,p) basis set in my work where I used it on atoms of I-II periods. Does anyone know where it was first published?
- 155
2
votes
0
answers
126
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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
847
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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
412
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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
3
votes
0
answers
122
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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
18
votes
3
answers
5k
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Modern open-source tools for simulation of NMR spectra
I am interested in predicting the NMR spectrum of small organic compounds. It doesn't matter to me if the prediction is very accurate. I'll eventually be comparing the prediction to experimental ...
- 22k
19
votes
3
answers
735
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
8
votes
1
answer
401
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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
13
votes
1
answer
1k
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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
10
votes
3
answers
978
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Free chemical database to search for physical properties?
I am looking for an Open-access tool that can search "backwards", eg. give me all the structures corresponding to a given heat of formation, critical pressure, etc. It would be even better if the ...
user23638
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 ...
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