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See https://github.com/dftd4/dftd4/issues/247
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I'm curious about which kind of charges (Mulliken or another) is written in output file "charges", which has no reference in the document.
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There are at least two things wrong with `--multiheads-finetuning` in the `multi-head-interface` branch. The first is that having `type=bool` doesn't work by itself, so you can't actually turn it off…
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**Describe the bug**
Hej!
I wonder whether it is ok that ECP does affect a dispersion energy:
```
%cat b3lyp-d4.py
from pyscf import gto, scf, dft
import dftd4.pyscf as disp
mol = gto.…
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Is it possible to run OpenMM with a "regular" FF that is just modified by adding atom-centered point polarizabilities, or can these polarizabilities be used only in the context of the full AMOEBA FF?…
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Questions for Rachel Bronson, about and inspired by:
- [2023 Doomsday Clock statement](https://thebulletin.org/doomsday-clock/current-time/) (including the 4 sidebars on Nuclear Risk, Climate Change,…
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Hi devs,
I am looking at adding a new calculator in order to use pysisypus with our own code for ground and excited states (VOTCA, github.com/votca). I have looked at some of the existing calculato…
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We originally wrote this as an opt in because we didn't want to bog down type checking and lint with repos that didn't have typescript in them. Now, that is more of the exception than the rule. Perhap…
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I'd like to implement an ASE calculator that uses pynnp for energy/force calculations. Here are a few reasons I want to do this:
- I use ASE databases to manage my large set of ML structures
- ASE …
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OPTIMADE specification v1.0.1 defines a structure as a set of sites, occupied by mixtures of atoms, with each atom described by its chemical type, mass and occupancy (proportion in the mixture). Means…