computational chemistry - B3LYP Explained - Chemistry Stack …
In my inorganic chemistry class, we were introduced to computational chemistry. We are told to use B3LYP theory in the program, but we never actually learned any of the computation yet. Could anyone explain simply what B3LYP is and how it fits into the DFT equation that looks like
Computational Chemistry (Ab Initio), what should I study?
2016年2月5日 · Quantum chemistry. With a background you can now proceed to understand the conventional methods of quantum chemistry. For this I would recommend Modern Quantum Chemistry by Szabo and Ostlund. Courses to take: In addition to what was already mentioned above, many universities will also have quantum chemistry and computational chemistry courses.
computational chemistry - What's the difference between PBE and …
2014年5月23日 · Thanks for contributing an answer to Chemistry Stack Exchange! Please be sure to answer the question. Provide details and share your research! But avoid … Asking for help, clarification, or responding to other answers. Making statements based on opinion; back them up with references or personal experience. Use MathJax to format equations.
computational chemistry - Why are basis sets needed? - Chemistry …
2016年9月25日 · We are taught about the different types of basis sets (extended, minimal, double-zeta, plane wave), but I do not think it is clear as to why they are needed. After all, it is possible to do computational chemistry without a basis set (see James R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 1994, 72, 1240).
computational chemistry - Calculating the UV/Vis spectrum of …
2017年6月28日 · I recently started to do computational chemistry and am now trying to write some basic inputs for important calculations. One, which I guess is quite important to me would be to predict UV/Vis spectra of molecules.
computational chemistry - How to interpret molecular orbital …
2024年7月5日 · Recently, I have been trying to understand the origin of the difference in reactivity of alkynyl-boron(ate) complexes so I tried to generate a molecular orbital plot on Chem3D (Version 22.0.22 64bi...
Overlap between computer science and chemistry?
2015年10月27日 · Computational chemistry is a huge field. The 2013 Nobel Prize in chemistry was awarded to researchers who laid the foundations for modern computational chemistry to advance forward, and is essentially a commentary by the Chemistry Nobel Prize committee on the importance of computational chemistry.
computational chemistry - How to find a transition state for an ...
2013年5月24日 · Thanks for contributing an answer to Chemistry Stack Exchange! Please be sure to answer the question. Provide details and share your research! But avoid … Asking for help, clarification, or responding to other answers. Making statements based on opinion; back them up with references or personal experience. Use MathJax to format equations.
computational chemistry - When using Gaussian to calculate NMR, …
2014年7月29日 · When it comes to computational chemistry, usually more means better. You should check benchmark tests or ask another question on this site. As you have a demanding system you should go big. Access to a supercomputer is also advisable. As an alternative, look for a cooperation with a computational group. $\endgroup$ –
computational chemistry - Pros and cons of Cartesian vs. Z-matrix ...
You can find more details in the original literature which is cited in any quantum chemistry package's user manual. If you are coding up analytic gradients, these tend to be simplest in Cartesian coordinates because you don't have to worry about curvilinear effects in …