All Questions
Tagged with computational-chemistry reference-request
6
questions with no upvoted or accepted answers
9
votes
0
answers
898
views
Free Web-Based Orbital Solver to look into the Walsh orbitals of a perturbed cyclopropane
There exists a free online orbital calculator.
When I draw cyclopropane it plots three molecular orbitals, but unfortunately it doesn't use the Walsh orbitals.
Are there any free online tools which ...
- 3,405
6
votes
0
answers
278
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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
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
3
votes
0
answers
85
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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
3
votes
0
answers
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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
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 ...
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