Chemistry with a Twist
  • Chemistry with a Twist
  • People
  • Research
    • Chiroptical Systems >
      • Helical Molecular Orbitals
      • Chiroptical Systems due to Chiral Axes
      • Chiroptical Symmetry Analysis
      • Chiroptical Surfaces & More
    • Metallaaromatic Systems >
      • Metallacycles & More
      • Metallaaromatic Systems
      • Metallaaromatic Biaryl Atropisomers
      • Metallaaromatic Spirobifluorenes
    • Simulations
    • Lab on a Chip
  • Publications
    • Articles
    • Conferences
    • Outreach
  • Funding
  • Contact
    • Links
    • Settings

  • Safety: before entering the lab read and return the safety agreement signed.
  • Experimental format.
  • ChemDraw-Experimental.
  • ChemDraw-ppt.
  • Calculations at CESGA: 
  1. Create an account.
  2. Install MobaXterm.
  3. Install SpecDis.
  4. Install Chemdraw.
  5. Create *.sh file example.sh
  6. Create *.gjf file example.gjf, you can use for example gaussview.
  7. Upload the files or create them in CESGA using MobaXterm.
  8. Submit the bob with the command:
qsub -l num_proc=4,s_rt=50:00:00,s_vmem=8G,h_fsize=20G jl1-1.sh
changing number of proc, 1, 4, 8 or 16, running time, max 200 h, s_vmem, max 2.6 per proc, h_fsize, larger than s_vmem.

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  • Chemistry with a Twist
  • People
  • Research
    • Chiroptical Systems >
      • Helical Molecular Orbitals
      • Chiroptical Systems due to Chiral Axes
      • Chiroptical Symmetry Analysis
      • Chiroptical Surfaces & More
    • Metallaaromatic Systems >
      • Metallacycles & More
      • Metallaaromatic Systems
      • Metallaaromatic Biaryl Atropisomers
      • Metallaaromatic Spirobifluorenes
    • Simulations
    • Lab on a Chip
  • Publications
    • Articles
    • Conferences
    • Outreach
  • Funding
  • Contact
    • Links
    • Settings