Tutorials Reading Notes

WorkStation setting

Workstation:

  • DELL PowerEdge T620
  • System: Windows 10 Pro,64-bit operating system
  • CPU: Inter Xeon E5-2697 v2@2.70GHz(48CPUs), x64-based processor
  • RAM: 32GB (DDR3)
  • ROM: 300GB
  • GPU: GTX1660 Super, P106-90

Please notice that: Only one GPU could be used When the system is working.

JAIST super computer

After user joined the MPC group, he or she can use JAIST super computers.

check here:

https://www.jaist.ac.jp/iscenter/mpc/

https://www.jaist.ac.jp/iscenter/mpc/manual/7/

Computational Chemistry

Please check this article:http://sobereva.com/355

Gaussian

After joining the MPC group to become JAIST super computer user, you can use Gaussian. Please check here:

About Gaussian tutorials, please check Bilibili or Youtube or official documents. But here I have soe tips about it:

  • Before you start the frequency job type(to calculate vibrational spectrum), make sure that the structure of molecule has been finished structural / geometric optimization(job type is optimization). Or, please set the job type is Opt + Freq.

  • About calculation results(via DFT), I recommond you to read this paper before analyzing them: Vibrational frequency prediction using density functional theory (https://doi.org/10.1016/0009-2614(96)00483-6)

  • Exploring Chemistry With Electronic Structure Methods(Second Edition)

Academic reading(translation) & writing

About reading, I always need translation in order to understand the meaning of paper. I use these resources:

About writing, make some training like reaction paper is a good way to improve writing ability.