From owner-chemistry&$at$&ccl.net Sat Apr 28 14:22:01 2018 From: "Steve Williams willsd,appstate.edu" To: CCL Subject: CCL:G: Magnitude of static field used for calculation ofpolarizability Message-Id: <-53286-180428142134-3062-50YMMFyCrIh58EcG9s23UQ]|[server.ccl.net> X-Original-From: Steve Williams Content-Type: multipart/alternative; boundary="0000000000004c75d7056aecb00c" Date: Sat, 28 Apr 2018 18:21:15 +0000 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd[*]appstate.edu] --0000000000004c75d7056aecb00c Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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-chemistry[*]ccl.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 anoth= er good intro to the > mathematics of Hartree-Fock MO method and basis functions. It has exercis= es > 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" 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{=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 an= d > 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 =E2=80=93 /can anyone comme= nt on > that?/) > > CPHF *is* linear response. > > > --0000000000004c75d7056aecb00c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Yes....fat fingers,=C2=A0 small on-screen keyboard, aggre= ssive autocorrect, and poor proofreading is not a good combination. I have = given copies of this book to half a dozen or so undergraduate research stud= ents as graduation presents over the past several years. Sorry for mangling= your name Chris Cramers....your book is a nice, quite readable introductio= n to our broad field.
Steve

On Sat, Apr 28, 2018, 1:53 PM John Keller jwke= ller**alaska.edu <owner-chemistry[*]ccl.net> wrote:

Hi,

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

Errol Lewars=E2=80= =99=C2=A0 =E2=80=9CComputational Chemistry=E2=80=9D is another good intro t= o the mathematics of Hartree-Fock MO method and basis functions. It has exe= rcises for the student, with answers in the back of the book.

John Keller

=C2=A0

=C2=A0

Sen= t from Mail for Windows 10

=C2=A0

From: Steve Williams willsd:-:appstate.edu=
Sent: Saturday, April 28, 2018 2:58 AM
To: Kell= er, John W
Subject: CCL:G: Magnitude of static field used fo= r calculation ofpolarizability

=C2= =A0

I think Chris Farmer's book &= quot;Essentials of Computational Chemistry" would be a good place to s= tart. It have quite a bit on how various methods work and does not have a g= reat deal of mathematical details.=C2=A0

Ste= ve Williams=C2=A0

=C2=A0

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

Dear Dr. Lehtola,

Can You please= suggest something good to read about the theory of CPHF and response funct= ions? I have performed some literature search but it was quite hard to me t= o 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 boo= ks I have read contain either the essential basics or deep discussion, bein= g quite sparse in between.

With deep gratitude,
Igors MihailovsISSP UL

On 26/04/18 20:54, Susi Leh= tola 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:

<= /p>

Dear Suresh,

By default, Gaussian uses CPHF for polarizab= ilities (quite 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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