Highlights with ‘ADF’

Systems Inorganics: Finding a Needle in a Haystack

In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...

Large-scale self-consistent GW-Bethe-Salpeter-Equation calculations in ADF

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...

A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations

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...

AMS2022 Webinar series (fall)

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...

Fast and accurate correlation energies with RPA + SOSEX

The Random Phase Approximation (RPA) is a state-of-the art method for the accurate description of electron correlation effects, which does not suffer from the divergences of MP2 for large molecules and small HOMO-LUMO gaps. However,...

New high-performance electrolyte for Mg-based batteries

Magnesium-based batteries are being actively researched, with Mg being more abundant and having a higher theoretical energy density than Li. Consequently, suitable electrolytes for magnesium-ion batteries are being actively pursued. A recent publication introduced a...

Spin Orbit Coupling in Charge Transfer States

Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...

AMSspectra: Comparison with experimental spectra (video tip of the week)

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.

SCM at WATOC

Going to WATOC 2020 in Vancouver, 3-7 July 2022? Come grab a stroopwafel at booth 116, and discuss collaboration options, research applications, or computational chemistry in general with our CEO Stan van Gisbergen and software...

New ADF teaching exercises computational chemistry course

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....