• Dennis Svatunek

Doing CompChem on PCs?

Updated: Mar 8, 2020


With the increase in computing power I'm wondering how much of (organic) computational chemistry could be done on a single PC.

A short test run on an older Dell Optiplex 9010 All-In-One with an Intel i5-3470s (all core turbo about 3200 MHz) and 8GB of DDR3L RAM @ 1600 MHz showed that it should be possible, at least on newer machines, to run small projects.

Even a DLPNO-CCSD(T) single point calculations of Adenine with the cc-pVTZ basis using ORCA 4.1 took only 41 minutes.

Timings for individual modules:

Sum of individual times ... 2485.404 sec (= 41.423 min)

GTO integral calculation ... 0.997 sec (= 0.017 min) 0.0 %

SCF iterations ... 46.103 sec (= 0.768 min) 1.9 %

MDCI module ... 2438.304 sec (= 40.638 min) 98.1 %

****ORCA TERMINATED NORMALLY****

TOTAL RUN TIME: 0 days 0 hours 41 minutes 26 seconds 12 msec


20 views0 comments

Recent Posts

See All

autoDIAS published in JCC

Our paper about our python tool for an automated Distortion/Interaction Activation Strain analysis is online in the Journal of Computational Chemistry and can be found here. The open access preprint c

ADF available

Thanks to a grant from the Hochschuljubiläumsstiftung of the city of Vienna we now have ADF available for use on the VSC3 in Vienna. Looking forward to using it for some interesting projects.