[molpro-user] accu=n bug in DFT

[Matthias Heger]

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
  {df-ks,(func),accu=14}
produces the same output as
  {df-ks,(func),accu=1e-14}
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?

Best,
Matthias


-- 
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