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Molecular Modeling

  1. Apr 7, 2015 #1
    Hi there!
    Is there an online, hopefully free resource (preferably textbook) that details the process of molecular modeling? Specifically, computationally performing geometry optimizations, vibrational analyses, calculating Raman spectra, detailing the theory behind Hartree-Fock, DFT, post-HF methods, etc? I borrowed "Introduction to Molecular Modeling" by Jan Jensen from a postdoc here (excellent book, looking for something like that), but couldn't keep it forever, and I'd like to have an online resource anyway, easy access.

    Two other smaller requests: A resource detailing the Raman active modes of hydrocarbons (polycyclic aromatic molecules, chain molecules, and others like stearic acid) would be great, as well as a resource that puts the theory behind DFT in simple terms (I haven't taken QM yet but I really should understand what I'm doing research on xD)

    Thanks!
     
  2. jcsd
  3. Apr 13, 2015 #2
    Thanks for the post! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post?
     
  4. Apr 13, 2015 #3
    I can try!
    I'm new to Raman Spectroscopy. I'm doing research into PAHs (polycyclic aromatic hydrocarbons), using computational software/methods. I'm new to the field, and not knowledgeable enough to read the papers around. Are there resources I can find to get started in a holistic way? Textbook, video series, etc.
     
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