Skip to main content



Derivation of the second derivatives of PBE correlation

 Background In both my SSB-D ( DOI 10.1063/1.3213193 ) and S12g ( DOI 10.1016/j.cplett.2013.06.045 ) functionals I started from the non-empirical PBE functional , changing mostly the exchange part and adding Grimme dispersion . Recently however I started working on the correlation part as well, with interesting results ( unpublished data ). The problem The code for the correlation part of PBE in ADF/AMS was computer generated, and hence incomprehensible. After writing the code, and checking it, I found differences with the results from the standard (computer generated) code, for spin-polarized systems . It turned out that there was a bug in the code: Bug PBEc The bug for analytical frequencies calculations of spin-polarized molecules using PBEc affects calculations with the exchange-correlation functionals PBE, OPBE, RPBE, revPBE, and S12g. This bug was introduced in ADF2006 and fixed in AMS2020.103. Analytical frequencies using LibXC were not affected. Workaround for older versions i

Latest Posts

Using QUILD with the 2020/2021 versions of ADF/AMS

Origin of the mysterious factor 2.6752 in COSMO

When is a book chapter an article?

My pymol settings (pymolrc,

The mystery of the disappearing internet

Filling in forms for EIN justification by Spanish ministry

Scientific publishing remains firmly tied to hybrid journals (Update on: "Impact of Plan-S on European Research in 10 scientific disciplines")

COSMO Atomic radii

Impact of Plan-S on European Research in 10 scientific disciplines

Impact of Plan S on Chemistry research in Europe