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Hi,
I want to take a density matrix, give it to the DFT.SCF driver to perform **one** cycle of SCF, not the whole run, and then return the Fock matrix. Shown below is the equivalent HF calculation …
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Hi,
I am trying to simulate 64 proteins within a box with dimensions vector : [ [550,0,0], [0, 550, 0] , [0,0, 550]] in the angstrom unit. I have four different force modules from the paper https://…
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Loading an aromatic molecule from SMILES using `smilestomol` gives a `GraphMol` object, `mol`.
`isaromaticbond(mol)` returns the correct BitVector for which bonds are aromatic; `[x.isaromatic for x i…
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Are mutiple spin states between reactants and products and ROHF allowed in NEB search?
Very Best Regards!
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So far there are implemented (not int the best way):
1. PPP Hamiltonian (superclass)
2. Hubbard Hamiltonian (child class)
3. Huckel Hamiltonian (child class)
The main method is `get_hamilton…
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When I run the following input file on [master](https://github.com/psi4/psi4/commit/9240cbeb9343f76b39e3ec34daa844ed04cd8b66):
```
memory 2 gb
molecule mol {
-1 2
C 0.00000000 0.00000000 0.00…
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Inputs to a Model Hamiltonian instance can be arbitrary, so I won't worry about those now.
Outputs are well-defined; one and two -particle integrals, and overlaps, in some file format (or in memory…
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Regarding the tautomerize function, what defines the canonical form? Is this similar to rdkit's empirical scoring scheme or otherwise?
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Regarding the version with WCA active and P3M active:
* it takes 1 hour to run the tutorial
* the tutorial only says "Observe how the ionization equilibrium is affected by various interactions" wi…
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Molpro has two minimal basis sets that do not seem to be widely available in other programs: MINAO and its sibling for use in combination with ECPs. As far as I can tell, they have never been publishe…