From owner-chemistry: at :ccl.net Mon Apr 30 19:12:01 2018 From: "Igors Mihailovs igorsm(!)cfi.lu.lv" To: CCL Subject: CCL:G: Magnitude of static field used for calculation ofpolarizability Message-Id: <-53290-180430133530-21631-IgzElM1t6Os9rKOFNPuiWw(_)server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: lv-LV Content-Type: multipart/alternative; boundary="------------24CD07C5FD29298B5B50F4AF" Date: Mon, 30 Apr 2018 20:35:10 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm() cfi.lu.lv] This is a multi-part message in MIME format. --------------24CD07C5FD29298B5B50F4AF Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit 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 ISSP UL On 29/04/18 09:14, Heribert Reis Hreis%x%eie.gr 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. > > https://link.springer.com/referenceworkentry/10.1007%2F978-94-007-0711-5_5 > > Heribert > > Disclosure: I'm a co-editor of the Handbook. > > On Sat, Apr 28, 2018 at 9:21 PM, Steve Williams willsd,appstate.edu > > 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. > Steve > > On Sat, Apr 28, 2018, 1:53 PM John Keller jwkeller**alaska.edu > > wrote: > > Hi, > > 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 willsd:-:appstate.edu > > *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{=}cfi.lu.lv > > 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 > ISSP UL > > On 26/04/18 20:54, Susi Lehtola susi.lehtola- > -alumni.helsinki.fi wrote: > > > Sent to CCL by: Susi Lehtola > [susi.lehtola^alumni.helsinki.fi > ] > On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : > cfi.lu.lv 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. > --------------24CD07C5FD29298B5B50F4AF Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit 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
ISSP UL

On 29/04/18 09:14, Heribert Reis Hreis%x%eie.gr 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. 


Heribert

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

On Sat, Apr 28, 2018 at 9:21 PM, Steve Williams willsd,appstate.edu <owner-chemistry()ccl.net> 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.
Steve

On Sat, Apr 28, 2018, 1:53 PM John Keller jwkeller**alaska.edu <owner-chemistryÌl.net> wrote:

Hi,

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 willsd:-:appstate.edu
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{=}cfi.lu.lv <owner-chemistry^^ccl.net> 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
ISSP UL

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


Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi]
On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : cfi.lu.lv 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. 

 


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