In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.
In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.
The GW-Bethe-Salpeter Equation (BSE) (GW-BSE for short) is a state-of-the-art approach to calculate low-lying vertical excited states of molecular systems. Compared to Time-Dependent Density Functional Theory (TDDFT), it offers major improvements in the description of charge-transfer...
Recently, a new algorithm, polTDDFT, to solve the TDDFT equations for large systems has been proposed and implemented in ADF [1]. PolTDDFT is a valid alternative to the Casida – Davidson approach when a very...
Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...
In this 15th video tip of the week, Ole compares experimental and simulated NMR spectra with AMSspectra. The video is based on the ADF tutorial H-NMR with spin-spin coupling.
We hope you will find the new computational chemistry course by Amanda Morgenstern from UCCS useful for your own classes. The assignments are available as pdf from the links below. Answer keys can be requested from Amanda....
In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...
In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...
The GW method has become an increasingly popular method to calculate charged excitations in molecules. However, achieving consensus between different GW codes is challenging since GW calculations are very sensitive with respect to many technical...