Inside Quantum Chemistry Calculations
Theory and Algorithms of Molecular Orbital Methods
About the Book
A textbook that systematically derives the methods of modern quantum chemistry — from Hartree–Fock and DFT to MPn, Coupled Cluster, and excited-state methods — covering both the theoretical foundations and the practical algorithms. Each topic is paired with hands-on exercises you can run directly in the browser using GANSU Lite and MOrbVis.
- Author
- Yasuaki Ito
- Publisher
- Amazon Kindle Direct Publishing
- Format
- Paperback / Kindle
- ISBN-13
- 979-8258298980
- Buy
- Amazon.com
Companion Tools
GANSU Lite
An in-browser quantum chemistry calculator. No installation required. Supports HF / DFT / MP2 / MP3 / CCSD / CIS / ADC(2). Each chapter of the book has a matching demo page.
MOrbVis
An in-browser 3D molecular orbital viewer. You can open results from GANSU Lite directly in MOrbVis.
GANSU
A full-featured quantum chemistry package written in C++ / CUDA. It is the reference implementation of the theory and algorithms covered in the book, with high-performance computation on GPUs. Open source.
Errata
Reported errata for this book. If you find an error, please report it via the contact form.
No errata have been reported so far.
Supplementary Materials
Material that did not fit into the book, plus supplements written in response to reader requests.
- (Coming soon)
Frequently Asked Questions
GANSU Lite is slow or doesn't work on my machine.
The latest version of Chrome / Edge / Firefox / Safari is recommended. Performance improves significantly on browsers with SIMD support. Mobile devices are noticeably slower than desktops. Larger molecules (benzene-sized or above) with larger basis sets (cc-pVDZ or above) can take significant time.
Does GANSU Lite support CCSD(T)?
No, GANSU Lite does not support CCSD(T). To run CCSD(T), please use GANSU (C++ / CUDA, GPU-enabled).
I want to implement the equations from the book myself.
The GANSU source code serves as a reference implementation. A future supplement will publish the mapping between equation numbers in the book and the corresponding source locations.
Contact
Errata reports, questions, and feedback are warmly welcomed via the form below.
Problems with the product itself — misprints, missing or misbound pages, delivery trouble, or download and display problems with the Kindle edition — should go to Amazon. Printing, binding and shipping of the paperback, and delivery of the Kindle edition, are all handled by Amazon, so replacements and refunds can only be issued on their side. Please start a return or replacement from Your Orders on Amazon.