CCL:G: Magnitude of static field used for calculation ofpolarizability

Dear all,

Thank You very, very much for Your suggestions! I hope these will help me to get some understanding on the matter. The math is quite tough for me, since I never actually used calculus since the second undergraduate year. But I understand I cannot do QM without math <:-/

With deep gratitude,
Igors Mihailovs

On 29/04/18 09:14, Heribert Reis wrote:
There is a nice chapter 'Introduction to Response Theory' by Thomas Pedersen in the Handbook of Computational Chemistry, written by an expert for the non-expert. 


Disclosure: I'm a co-editor of the Handbook.

On Sat, Apr 28, 2018 at 9:21 PM, Steve Williams willsd, <owner-chemistry()> wrote:
Yes....fat fingers,  small on-screen keyboard, aggressive autocorrect, and poor proofreading is not a good combination. I have given copies of this book to half a dozen or so undergraduate research students as graduation presents over the past several years. Sorry for mangling your name Chris Cramers....your book is a nice, quite readable introduction to our broad field.

On Sat, Apr 28, 2018, 1:53 PM John Keller jwkeller** <owner-chemistryÌ> wrote:


Actually, Chris Cramer is the author of “Essentials..”.

Errol Lewars’  “Computational Chemistry” is another good intro to the mathematics of Hartree-Fock MO method and basis functions. It has exercises for the student, with answers in the back of the book.

John Keller


From: Steve Williams
Sent: Saturday, April 28, 2018 2:58 AM
To: Keller, John W
Subject: CCL:G: Magnitude of static field used for calculation ofpolarizability


I think Chris Farmer's book "Essentials of Computational Chemistry" would be a good place to start. It have quite a bit on how various methods work and does not have a great deal of mathematical details. 

Steve Williams 


On Sat, Apr 28, 2018, 2:58 AM Igors Mihailovs igorsm{=} <owner-chemistry^^> wrote:

Dear Dr. Lehtola,

Can You please suggest something good to read about the theory of CPHF and response functions? I have performed some literature search but it was quite hard to me to sum it up to get at least some understanding of "how it works": I have never attended any serious course on quantum mechanics or chemistry, and I didn't find much literature for laymen like me either. Most books I have read contain either the essential basics or deep discussion, being quite sparse in between.

With deep gratitude,
Igors Mihailovs

On 26/04/18 20:54, Susi Lehtola susi.lehtola- wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola^]
On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : wrote:

Dear Suresh,

By default, Gaussian uses CPHF for polarizabilities (quite different from the response formalism, as far as I can judge – /can anyone comment on that?/)

CPHF *is* linear response.