Python stuff. Most of the videos here are either adapted from class lectures or solving physics problems. I really like to use numerical calculations without all the fancy programming tools.

I'm using xtb2 through ORCA 5.0. I can't get the dipole moment to print in the output file. It is not located in any of the scratch files either. My input and output file are attached. The output file ...

Abstract: The infinitesimal dipole modeling (IDM) technique represents the current density of the antenna under test as an array of infinitesimal dipole moments. Using the IDM concept, complicated ...

Dipole moment is a measure of the separation of positive and negative charges in a molecule. It is an important property in physical chemistry, as it helps us understand how molecules interact with ...

The Example/ directory has an example file of dipole moments calculated by the CP2K package. The input for the CP2K calculation can be found in the Example/CP2K directory. The MD calculation generates ...

In this paper we revisit and extend the work of Chapman et al. (2020), Leamon et al. (2020) and McIntosh et al. (2021). The latter two papers used Charles Chree’s concept of Superposed Epoch Analysis ...

ABSTRACT: Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential en- ergy curves of 20 electronic states in the representation 2S+1Λ（±）of the ...