Fellows,
I am continuing to work on my dissertation draft, which features a lot of calculations using this program. Right now I am encountering some challenges from my mentor. One of these is the definition of split valence orbitals in my theoretical calculation section of the draft. So I would like to see good illustrations of split valence orbitals. Split valence orbitals are the basis sets we use in the program, and the type of orbital I routinely use is the double zeta double polarized basis set. What I am looking for is a clear and concise description of split valence orbitals and how they contribute to an approximation of the Schrodinger equation solutions. This will help me explain the basis sets I used in my calculations better, and as I am a visual learner, pictures or illustrations help me a lot.
Some questions to consider:
What is the general definition of a split valence orbital? Why were they originally developed as an approximation to the Schrodinger equation? Based on literature I have found, it is a composite of two wavefunctions represented by their own basis sets.
What advantages do split valence orbitals offer to theoretical calculations? Compared to Hartree-Fock orbitals, Slater basis sets (STO-3G), and popularly used Gaussian basis sets (like 6-31G, a basis set that uses six primitive orbitals plus a few Gaussian wavefunctions for each atomic orbital)?
Are there good literature sources that I can use to help with definitions of split valence orbitals?
I appreciate your help with this and hope others can learn from these questions.
