GPU module for Q-CHEM: BrianQC

BrianQC is a GPU module for Q-Chem. It speeds up Density Functional Theory  and Hartree-Fock single point, geometry optimization and frequency calculations and many other methods.

Additionally use BrianQC as a quantum chemical Software Development Kit (SDK) and build the application you want.

Performance on metal complexes

Discover how BrianQC will speed up your calculations for metal complexes in

Performance on Cu (BPDC) complex

II

  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X) energy evaluation in def2-TZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)

 
Performance on Ca(BTC) complexes
  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X) energy evaluation in def2-TZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)

Performance on palladium chloride complex
  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X) energy evaluation in def2-TZVP basis set

  • download geometry (Arguelles Delgado, Alonso Jose. Mechanistic Studies on Phosphoric Acid Catalyzed Acetalizations and Development of Acetal-Containing Ligands for Transition Metal Catalysis. Diss. 2019.)

II

2+

  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X) energy evaluation in def2-QZVP basis set

  • download geometry (M. Zhang, M. El-Roz, H. Frei, J. L. Mendoza-Cortes, M. Head-Gordon, David C. Lacy, Jonas C. Peters. J. Phys. Chem. C 2015, 119, 9, 4645-4654. DOI: 10.1021/jp5127738)

 
Performance on Tetraaza [Co N4H(MeCN)]   complex
Performance on Ca(BTC) complexes
  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X) energy evaluation in def2-QZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)

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