From owner-chemistry@ccl.net Sat Apr 28 01:42:01 2018 From: "Igors Mihailovs igorsm{=}cfi.lu.lv" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53282-180427101147-12197-39RcO7Qaoy55e1JU07SZog(!)server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------B9CA1C4347815BCA738367CA" Date: Fri, 27 Apr 2018 17:11:29 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm(_)cfi.lu.lv] This is a multi-part message in MIME format. --------------B9CA1C4347815BCA738367CA Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit 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. --------------B9CA1C4347815BCA738367CA Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit 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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