Computational Skills
Program Packages:
• (i) Molecular-level Simulation Codes: Gaussian 09/16 (ground-state calculation), D3-Mol, MOLPRO (excited-state calculation), MOLCAS (magnetic property), ORCA, PySOC, Q-Chem, ADF 2013/14/19 (EDA-NOCV calculation), AIMALL & Multiwfn (chemical bonding), NWChem, NBO 6.0 (NPA charge calculation), and UCA-FUKUI (chemical reactivity calculation).
(ii) Period-level Computational Codes: Materials Studio, VASP, CASTEP, CP2K, Crystal 17, VNLATK.
• Languages: Fortran 77/90/95, Python
• Plotting Interfaces: Qt/Xmgrace, GNU Plot, Interactive-Data Editor, Origin 6/8
• Modelling & Visualization GUI: Gauss View 3.0/5.0/6.0, Vesta, Chemcraft, Chemdraw, Avogadro, Cylview, ORTEP,
Mercury, Molekel, VMD, PyMol, MolDraw, Crystal Explorer, Molden, IQMol, XcrysDen
• Operating Systems: Ubuntu (/WSL), Linux, CentOS, Windows XP/7/8/10