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Rather than jump straight to CI, maybe it's more interesting to explore lower-hanging fruit: The possibility of framing the Hartree-Fock approximation not as a matrix eigenvalue problem, but as a cons…
mszep updated
5 years ago
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Now that we can use DIRAC21, I noticed some bugs that need to be fixed. For instance, the CCSD energy of the H2 molecule in the minimal basis is now wrong. Before using DIRAC21, one had the following …
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I'm trying to set up a calculation where I get the CC energy for a number of small dimers at different bond distances. The setup I use goes like this at the moment:
```
mf = scf.RHF(mol).run()
my…
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I haven't investigated much (nor, clearly, worked out the defines), but there may be some header inclusions not quite working for the compiled c++11 interface. Is this in use downstream in its current…
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### Describe the bug
For bulk NaCl and C, it was found that severe distortion of Hartree-Fock bandstructure due to unreasonable increase of energy while SCF.
Here, system NaCl was investigated rang…
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I have noticed that the Hartree Fock convergence on MacOS 12 arm64 is unreliable compared to Linux mint x86. Take the following script, which computes the Hartree Fock energy of a toy system consistin…
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Hi,
currently, I am working on a project that requires me to add a potential (constant initially) in the Hartree-Fock Hamiltonian. This means, that, I would like to have an Hamiltonian be composed b…
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@xwieme
https://github.com/ruvdrsti/bootcamp/blob/master/projects/restricted-hartree-fock/Project3_RHF_Self_Consistent_Field.ipynb
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I wanted to use the integral in my `python` Hartree Fock code, and according to your suggestion I have to use pyjulia. Can you add to the documentation with an example of how to do that?
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Dear Pyscf community.
I am in necessity of using MP2 like calculations with orbital different from the Hartree Fock Canonical Orbitals and as such I was wondering if it is a theoretical prerequisit…