Molecular Modeling: Geometry Optimization, Vibration Analyses & More

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SUMMARY

The discussion focuses on the need for accessible online resources for molecular modeling, specifically in geometry optimization, vibrational analyses, and Raman spectroscopy. Key topics include Hartree-Fock theory, Density Functional Theory (DFT), and post-Hartree-Fock methods. Participants seek textbooks or online materials similar to "Introduction to Molecular Modeling" by Jan Jensen, as well as resources on Raman active modes of hydrocarbons. The conversation highlights the importance of foundational knowledge in quantum mechanics for effective research in this area.

PREREQUISITES
  • Understanding of molecular modeling concepts
  • Familiarity with Hartree-Fock theory
  • Knowledge of Density Functional Theory (DFT)
  • Basic principles of Raman spectroscopy
NEXT STEPS
  • Research online textbooks on molecular modeling techniques
  • Explore resources detailing Raman active modes of hydrocarbons
  • Study introductory materials on Density Functional Theory (DFT)
  • Investigate video series on vibrational analyses and computational methods
USEFUL FOR

Researchers, students, and professionals in computational chemistry, particularly those focusing on molecular modeling, vibrational spectroscopy, and quantum mechanics.

ModestyKing
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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!
 
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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