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maserasgroup-repo / pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Home Page:https://maserasgroup-repo.github.io/pyssian/

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ONIOM energy

lmoranglez opened this issue · comments

commented

Hi Raúl,
Just as a suggestion:
It might be not feasible to include it, but pyssian might have a function to detect the ONIOM calculation and print the correct ONIOM energy with pyssian-thermo.py (instead of the "Done energy" which refers to the QM layer).

Link 120 is the one that controls the ONIOM calculations

The first ONIOM word of the file:
(Enter /mnt/data/applications/G16/g16/l120.exe)
ONIOM: Cut between C /H 23 and C 20 factor= 0.723886 0.723886
ONIOM: Cut between C /H 25 and C 22 factor= 0.723886 0.723886
ONIOM: Cut between N /H 35 and P 34 factor= 0.826858 0.826858
ONIOM: Cut between N /H 36 and P 34 factor= 0.826858 0.826858
ONIOM: Cut between O /H 37 and P 34 factor= 0.856464 0.856464
ONIOM: saving gridpoint 17
ONIOM: generating point 3 -- low level on real system.
Leave Link 120 at Sun Jun 6 23:20:16 2021, MaxMem= 14763950080 cpu: 0.1 elap: 0.0

And in the final Link 120 appears the ONIOM energy value. To find it just:
$grep "ONIOM: extrapolated" ONIOM_file.out | tail -n 1

The ZPE, H and G are properly printed.

Thanks,
Lucía

commented

Added a Link120 parser that stores the extrapolated energy and the energies of the different layers and models