From owner-chemistry@ccl.net Sun Apr 29 02:33:01 2018 From: "Heribert Reis Hreis%x%eie.gr" To: CCL Subject: CCL:G: Magnitude of static field used for calculation ofpolarizability Message-Id: <-53287-180429021501-14108-lOoBmwHePe0LzTpODSHIFQ#%#server.ccl.net> X-Original-From: Heribert Reis Content-Type: multipart/alternative; boundary="00000000000037853b056af6a7a0" Date: Sun, 29 Apr 2018 06:14:32 +0000 MIME-Version: 1.0 Sent to CCL by: Heribert Reis [Hreis/./eie.gr] --00000000000037853b056af6a7a0 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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 < owner-chemistry]![ccl.net> wrote: > Yes....fat fingers, small on-screen keyboard, aggressive autocorrect, an= d > 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-chemistry=C3=8Cl.net> wrote: > >> Hi, >> >> Actually, Chris Cramer is the author of =E2=80=9CEssentials..=E2=80=9D. >> >> Errol Lewars=E2=80=99 =E2=80=9CComputational Chemistry=E2=80=9D is anot= her good intro to the >> mathematics of Hartree-Fock MO method and basis functions. It has exerci= ses >> for the student, with answers in the back of the book. >> >> John Keller >> >> >> >> >> >> Sent from Mail for >> Windows 10 >> >> >> >> *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" woul= d >> be a good place to start. It have quite a bit on how various methods wor= k >> and does not have a great deal of mathematical details. >> >> Steve Williams >> >> >> >> On Sat, Apr 28, 2018, 2:58 AM Igors Mihailovs igorsm{=3D}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 w= as >> 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 fro= m >> the response formalism, as far as I can judge =E2=80=93 /can anyone comm= ent on >> that?/) >> >> CPHF *is* linear response. >> >> >> > --00000000000037853b056af6a7a0 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
There is a nice chapter 'Introductio= n to Response Theory' by Thomas Pedersen in the Handbook of Computation= al Chemistry, written by an expert for the non-expert.=C2=A0


Heribert

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

On Sat, Apr 28, 201= 8 at 9:21 PM, Steve Williams willsd,appstate.edu <= owner-chemistry]![ccl.net> wrote:
Yes....fat fingers,=C2=A0 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 man= gling your name Chris Cramers....your book is a nice, quite readable introd= uction to our broad field.
Steve

On Sat, Apr 28, 2018, 1:53 PM John= Keller jwkeller**alaska.edu <owner-chemistry=C3=8Cl.net> wro= te:

Hi,

Actually, Chris Cramer is the author of =E2=80=9CEssentials.= .=E2=80=9D.

Errol Lewars=E2=80=99=C2=A0 =E2=80=9C= Computational Chemistry=E2=80=9D is another good intro to the mathematics o= f Hartree-Fock MO method and basis functions. It has exercises for the stud= ent, with answers in the back of the book.

John K= eller

=C2=A0

=C2=A0

Sent from Mail for Windows 10

=C2=A0

From: Steve Williams willsd:-:appstate.edu=
Sent: Saturday, April 28, 2018 2:58 AM
To: Keller, John W
Subject: CCL:G: Magnitude of static fi= eld used for calculation ofpolarizability

<= u>=C2=A0

I think Chris Farmer'= ;s book "Essentials of Computational Chemistry" would be a good p= lace to start. It have quite a bit on how various methods work and does not= have a great deal of mathematical details.=C2=A0

Steve Williams=C2=A0

=C2= =A0

On Sat, Apr 28, 2018, 2:58 A= M Igors Mihailovs igorsm{=3D}cfi.lu.lv <owner= -chemistry^^ccl.net> wrote:

Dear Dr.= Lehtola,

Can You please suggest something good to read about the th= eory of CPHF and response functions? I have performed some literature searc= h but it was quite hard to me to sum it up to get at least some understandi= ng 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.helsin= ki.fi wrote:


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

D= ear Suresh,

By default, Gaussian uses CPHF for polarizabilities (qu= ite different from the response formalism, as far as I can judge =E2=80=93 = /can anyone comment on that?/)

CPHF *is* linear response.=C2=A0

=C2=A0


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