[molpro-user] accu=n bug in DFT

Matthias Heger heger at ualberta.ca
Wed Nov 22 03:54:55 CET 2017

I just noticed a strange input bug in my DFT calculations. According to the manual, "accu=n" and "accu=1e-n" should equivalent for n>1. This works well in single point calculations, where
produces the same output as
However, the first format does not seem to do anything if the ks program is followed by forces or optg; then "accu=n" is simply ignored. Only the second format or "accu,14" on a new line works.

I came across this when I noticed that the 2-electron energies and dipole moments at the end of my DFT iterations were not converged. I am now using "accu=1e-16" and "dftthresh,total=1e-8" and that seems to be a bit better. Are there any other settings I could use in this case?


Dr. Matthias Heger
Department of Chemistry, University of Alberta
11227 Saskatchewan Drive NW
Edmonton, AB T6G 2G2, Canada

Office: CCIS 4-151
Lab: CCIS 4-108
Email: heger at ualberta.ca

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