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Luca Maidich
luca.maidich@gmail.com

1) ECPs - The fact is that when I use the ECPs with SBKJC basis set all goes well and the program works flawlessly (see attached file Opt-SBKJC-wECP.out) but when I remove manually the ECPs, trying to perform an all electron calculation, the programs does converge but in many more cycles even using optimized structures obtained from previous jobs (see attached file Opt-SBKJC-woECP.out). Does this depend on the more electrons taken into consideration? Is there a quantitative relationship between the number of electrons considered and the number of SCF cycles?

2) Basis sets - I also tried to perform calculation using basis sets obtained from the Downloads section and I found that the program is considerably slower, does this depend on the non optimal integration of other basis sets (in particular I tried Ahlrichs def2) or depends on other factors?

Many thanks in advance for the help/comments
Best Regards
Luca Maidich

This message contains the 356 kb attachment [ TEST.tar.gz ] Comparison fo SCF convergence with and without ECPs.