From owner-chemistry@ccl.net Sat Apr 28 13:18:00 2018 From: "John Keller jwkeller**alaska.edu" To: CCL Subject: CCL:G: Magnitude of static field used for calculation ofpolarizability Message-Id: <-53285-180428124716-7706-eVSsykVV6fwoYB7zBlM3Ug__server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="_E90755C9-B57E-4B08-B972-5F29E86F371D_" Date: Sat, 28 Apr 2018 08:47:11 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller#alaska.edu] --_E90755C9-B57E-4B08-B972-5F29E86F371D_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" 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 another= good intro to the mathematics of Hartree-Fock MO method and basis function= s. It has exercises 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 ofpolarizabi= lity I think Chris Farmer's book "Essentials of Computational Chemistry" would b= e a good place to start. It have quite a bit on how various methods work an= d does not have a great deal of mathematical details.=C2=A0 Steve Williams=C2=A0 On Sat, Apr 28, 2018, 2:58 AM Igors Mihailovs igorsm{=3D}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 quit= e hard to me to sum it up to get at least some understanding of "how it wor= ks": I have never attended any serious course on quantum mechanics or chemi= stry, 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 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]=20 On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : cfi.lu.lv wrote:=20 Dear Suresh,=20 By default, Gaussian uses CPHF for polarizabilities (quite different from t= he response formalism, as far as I can judge =E2=80=93 /can anyone comment = on that?/)=20 CPHF *is* linear response.=C2=A0 --_E90755C9-B57E-4B08-B972-5F29E86F371D_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"

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 to the mathematics of Hartree-Fock MO metho= d and basis functions. It has exercises for the student, with answers in th= e 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: Kell= er, John W
Subject: CCL:G: Magnitude of static field= used for calculation ofpolarizability

&= nbsp;

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 Will= iams 

 

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

=

Dear Dr. Lehtola,

Can You please suggest something good t= o read about the theory of CPHF and response functions? I have performed so= me literature search but it was quite hard to me to sum it up to get at lea= st some understanding of "how it works": I have never attended an= y 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:<= o:p>


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 Sures= h,

By default, Gaussian uses CPHF for polarizabilities (quite diffe= rent from the response formalism, as far as I can judge =E2=80=93 /can anyo= ne comment on that?/)

CPHF *is* linear response. 

<= p class=3DMsoNormal> 

= --_E90755C9-B57E-4B08-B972-5F29E86F371D_--