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After doing some energy calculations for the $\ce{H2}$ system in Gaussian, using ωB97X-D/STO-3G level of theory, and generating a .wfn file, I wanted to understand better how the computer does the Self Consistent Field calculations.

I understand that this file produced a molecular orbital expression based on the wave functions for each $\ce{H}$ atom.

I am new to this kind of calculations and I will appreciate the help a lot.

Martin - マーチン
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jbf
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    If you have not yet thoroughly read Chapters 2 and 3 of Szabo and Ostlund's Modern Quantum Chemistry, I highly recommend it. It provides several by-hand worked examples of HF and other standard methods. It's not DFT, but it is essential starting material to understand quantum chemistry as a whole (including DFT) – PJ R Jul 08 '19 at 21:20
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    The wfn file created by Gaussian only contains the final wave function in a machine readable format. The underlying mathematics are quite complex, and the algorithms the software uses is also another matter. Szabo and Ostlund's book is a very good and detailed resource. If you would like to gain a more general overview over quantum chemistry, then there are many more books available: Resources for learning Chemistry. If you have any trouble understanding these texts, please ask a new question explaining where exactly you got stuck. – Martin - マーチン Jul 09 '19 at 16:27
  • Thank you a lot for oyur time and the information! I will definitely check Szabo and Ostlund's Modern Quantum Chemistry. If I have any question I will ask. – jbf Jul 17 '19 at 04:45

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