Electronic structure modeling connections between theory and software
by
Trindle, Carl.
Title
:
Electronic structure modeling connections between theory and software
Author
:
Trindle, Carl.
ISBN
:
9780849384073
Publication Information
:
Boca Raton, Fla. : CRC Press, 2008.
Physical Description
:
504 p.
Contents
:
One-dimensional quantum mechanics, a short review -- Matrices, representations, and electronic structure modeling -- Methods of approximation and the SCF method -- Gaussian lobe basis sets -- A very simple MO program -- Geometry optimization and vibrational frequencies by SCF -- Configuration interaction and potential curves -- Perturbation theory -- Highly accurate methods -- Modeling the Coulomb hole -- Density functional theory -- Calculation of nuclear magnetic resonance shielding/shifts -- The representation of electronically excited states -- Circular dichroism and optical rotatory dispersion.
Subject Term
:
Electronic structure -- Mathematical models.
Added Author
:
Shillady, Donald.
Electronic Access
:
Library | Material Type | Item Barcode | Shelf Number | [[missing key: search.ChildField.HOLDING]] | Status |
---|
Online Library | E-Book | 291155-1001 | ONLINE | | Elektronik Kütüphane |