Lecturer in Computational Chemistry

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. Here I’ll cover how you can obtain pseudospin 1/2 g-values which describe a set of crystal field states.

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

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

ORCA

UV-Vis Spectra from ORCA

5 minute read

Published:

I’ve been using TD-DFT to simulate some UV-Vis spectra for a collaborator, and wanted to understand what ORCA’s orca_mapspc utility is actually doing. Here’s how to plot exactly the same spectrum as orca_mapspc.

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. Here I’ll cover how you can obtain pseudospin 1/2 g-values which describe a set of crystal field states.

Sievers

Single Molecule Magnets

TLS

UV-Vis

UV-Vis Spectra from ORCA

5 minute read

Published:

I’ve been using TD-DFT to simulate some UV-Vis spectra for a collaborator, and wanted to understand what ORCA’s orca_mapspc utility is actually doing. Here’s how to plot exactly the same spectrum as orca_mapspc.

Waveplot

Windows Subsystem for Linux

Setting up an X11 Server on WSL2

less than 1 minute read

Published:

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:

A set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).

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