PC GAMESS/Firefly-related discussion club

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sanya
sanya@photonics.ru

Certainly, Wikipedia is not the best way of studying quantum chemistry :) As you're a newbie in QC, I'd recommend you a part of HyperChem manual as a primer. The chapter "Computational Chemistry" gives you the basic concepts of many computational methods in chemistry. Unfortunately, I am not sure whether you can get the manual without the HyperChem program itself (they give a 10-day trial licence for free, so you may try www.hyper.com). If you don't want to get involved with HyperChem, I can just send you this chapter (2 Mb pdf file). Let me know if your mailbox can receive heavy attachments.

Next, you may read more comprehensive books, such as J. Simons "Quantum Mechanics in Chemistry". In fact, it is not easy for me to recommend you first-level books in English, because I'm in Russia and we recommend our students Russian books.

>I know that this favor is somehow irrelevant to PCGAMESS, is it ok to ask some help on these?
>(1) Can you recommend some journals/books (or may ask a soft copy if ever you have =) ) that throughly discuss about  RHF, ROHF and UHF?
>(2) Same as (1), is there any thing you can recommend that talks about spin contamination?

I searched Web of Science www.isiknowledge.com and found some references (see attach). Unfortunately, I'm not sure your institution has an access to this useful database.

>P.S.: If you dont mind....may i know your name and from what institution u belong? im hoping that i could include u in my acknowledgment in my thesis hardbound.. ;)

Thank you, but don't :)

This message contains the 18 kb attachment [ rhf_uhf.txt ] Web of Science search results