Posts by Tags

Crystal Field Theory

Obtaining pseudospin-1/2 g-values from crystal field wavefunctions

9 minute read

Published:

Pseudospin Hamiltonians and wavefunctions are often employed in the single-molecule-magnet and qubit literature as a means of describing a small subset of a much larger group of states. This is particularly useful for a few reasons, but before delving deeper let’s set out some useful starting points.

DFT

Plotting theoretical infrared spectra

5 minute read

Published:

I recently had to plot some theoretical infrared spectra using the output of a DFT optimisation and frequency calculation performed in Gaussian and didn’t want to have to plot everything in Gaussview. Here’s how to plot exactly the same spectrum as Gaussview, and hopefully a clear explanation of what Gaussian means by IR Intensities.

Dash

Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)

3 minute read

Published:

I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!

Gaussian

Plotting theoretical infrared spectra

5 minute read

Published:

I recently had to plot some theoretical infrared spectra using the output of a DFT optimisation and frequency calculation performed in Gaussian and didn’t want to have to plot everything in Gaussview. Here’s how to plot exactly the same spectrum as Gaussview, and hopefully a clear explanation of what Gaussian means by IR Intensities.

Infrared Spectroscopy

Plotting theoretical infrared spectra

5 minute read

Published:

I recently had to plot some theoretical infrared spectra using the output of a DFT optimisation and frequency calculation performed in Gaussian and didn’t want to have to plot everything in Gaussview. Here’s how to plot exactly the same spectrum as Gaussview, and hopefully a clear explanation of what Gaussian means by IR Intensities.

Lanthanides

NearlyFreeSpeech

Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)

3 minute read

Published:

I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!

Pseudospin Hamiltonians

Obtaining pseudospin-1/2 g-values from crystal field wavefunctions

9 minute read

Published:

Pseudospin Hamiltonians and wavefunctions are often employed in the single-molecule-magnet and qubit literature as a means of describing a small subset of a much larger group of states. This is particularly useful for a few reasons, but before delving deeper let’s set out some useful starting points.

Sievers

Single Molecule Magnets

TLS

Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)

3 minute read

Published:

I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!

Waveplot

Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)

3 minute read

Published:

I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!

Windows Subsystem for Linux

Setting up an X11 Server on WSL2

less than 1 minute read

Published:

The following is a set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).

X11

Setting up an X11 Server on WSL2

less than 1 minute read

Published:

The following is a set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).

https

Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)

3 minute read

Published:

I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!