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Is there an example or a method to get the atomic charges? It's not obvious how to get the electrostatic components from the model.
Thanks!
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**Is your feature request related to a problem? Please describe.**
Allow applying uniform external electrical fields to tight binding calculations.
**Describe the solution you'd like**
- allow ad…
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I'm trying to save mulliken charges into this section in the lobster parser. This should be the correct place for it (atomic_multipole_kind has allowed value 'mulliken'), but I can't set proper charge…
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I have been attempting to run some 4 component DHF calculations in Pyscf:
I set up the calculation of h2o in the 3-21g basis and found the DHF SCF Energy: -75.6270551569308 Hartree
I tried setti…
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**Describe the bug**
External charges do not correctly couple to states which by symmetry should be affected by atomic dipole (and presumably quadrupole) terms.
**To Reproduce**
Simulate a planar…
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### Summary
Allow one model with multiple fitting networks.
### Detailed Description
In some energy models, there are multiple parameters dependent on the local environment. For example, one might…
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While the current `output_parameters` _do_ contain the `atomic_charges_units` and `atomic_magnetic_moments_units`, they do not actually contain the final `atomic_charges` and `atomic_magnetic_moments`…
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Hi,
I want to take some density matrices at varying levels of convergence and pass them into an ML model I have built based on the 3-21G* basis to predict the Hamiltonian. I also want to do the sam…
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Can you provide a dummy example to get atomic partial charges please for an AM1 simple case ?
this line Hf, Etot, Eelec, Enuc, Eiso, EnucAB, e, P, charge, notconverged in test1.py return charge b…
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VOLUME I
Unit 1: Mechanics
Chapter 1: Units and Measurement
Chapter 2: Vectors
Chapter 3: Motion Along a Straight Line
Chapter 4: Motion in Two and Three Dimensions
Chapter 5: Newton’s Laws of Motio…