From owner-chemistry # - at - # ccl.net Sat Apr 28 05:28:00 2018 From: "Steve Williams willsd:-:appstate.edu" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53283-180428052645-6221-dV8PwI867S3IVPIMw2bkYw]|[server.ccl.net> X-Original-From: Steve Williams Content-Type: multipart/alternative; boundary="000000000000ccd0c7056ae537c6" Date: Sat, 28 Apr 2018 09:26:29 +0000 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd[A]appstate.edu] --000000000000ccd0c7056ae537c6 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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. > > --000000000000ccd0c7056ae537c6 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I think Chris Farmer's book "Essentials of Compu= tational Chemistry" would be a good place to start. It have quite a bi= t on how various methods work and does not have a great deal of mathematica= l details.=C2=A0
Steve Williams=C2=A0

On Sat, Apr 28, 2018, 2:58 AM Igors = Mihailovs igorsm{=3D}cfi.lu.lv <owner-chemistry#%#ccl.net> wrote:<= br>
=20 =20 =20
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 =E2=80= =93 /can anyone comment on that?/)
CPHF *is* linear response.=C2=A0
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