From owner-chemistry@ccl.net Tue Oct 27 07:32:01 2015 From: "Michael Morgan michaelmorgan937{}gmail.com" To: CCL Subject: CCL: theoretical oscillator strength in electronic UV/Vis spectroscopy Message-Id: <-51834-151026232604-6261-psMgBoIupoJh4Rqybl692g * server.ccl.net> X-Original-From: "Michael Morgan" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0050_01D1103D.4C4EB0D0" Date: Mon, 26 Oct 2015 22:26:02 -0500 MIME-Version: 1.0 Sent to CCL by: "Michael Morgan" [michaelmorgan937+*+gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0050_01D1103D.4C4EB0D0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear friends, There are numerous works on assignment of experimental UV/Vis peaks using computational results: this is mainly done by comparing peak positions (excitation energies). There are many fancy methods today such as TDDFT or EOM-CC to simulate UV/Vis spectra. I found most reviews about comparison between calculation and experiment are about peak positions. Peak strengths (oscillator strengths) are seldom mentioned. Is there a reason or I just did not find these paper? I would be very thankful if anyone can help instruct me some review paper or just share some experience about comparison between experimental and computational peak strengths of electronic spectra. Thank you very much! Best regards, Michael ------=_NextPart_000_0050_01D1103D.4C4EB0D0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear friends,

There are = numerous works on assignment of experimental UV/Vis peaks using = computational results: this is mainly done by comparing peak positions = (excitation energies).

There are = many fancy methods today such as TDDFT or EOM-CC to simulate UV/Vis = spectra. I found most reviews about comparison between calculation and = experiment are about peak positions. Peak strengths (oscillator = strengths) are seldom mentioned. Is there a reason or I just did not = find these paper? I would be very thankful if anyone can help instruct = me some review paper or just share some experience about comparison = between experimental and computational peak strengths of electronic = spectra.

Thank you very much!

Best = regards,

Michael

------=_NextPart_000_0050_01D1103D.4C4EB0D0-- From owner-chemistry@ccl.net Tue Oct 27 10:26:01 2015 From: "Jim Kress jimkress35~!~gmail.com" To: CCL Subject: CCL: theoretical oscillator strength in electronic UV/Vis spectroscopy Message-Id: <-51835-151027101351-31690-v+EhYrnItyNRa4bBgdWFlg * server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0077_01D110A0.197B2E50" Date: Tue, 27 Oct 2015 10:13:17 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35^^gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0077_01D110A0.197B2E50 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Contact Frank Neese at ORCA. https://orcaforum.cec.mpg.de/portal.php Jim > From: owner-chemistry+jimkress35==gmail.com**ccl.net [mailto:owner-chemistry+jimkress35==gmail.com**ccl.net] On Behalf Of Michael Morgan michaelmorgan937{}gmail.com Sent: Monday, October 26, 2015 11:26 PM To: Kress, Jim Subject: CCL: theoretical oscillator strength in electronic UV/Vis spectroscopy Dear friends, There are numerous works on assignment of experimental UV/Vis peaks using computational results: this is mainly done by comparing peak positions (excitation energies). There are many fancy methods today such as TDDFT or EOM-CC to simulate UV/Vis spectra. I found most reviews about comparison between calculation and experiment are about peak positions. Peak strengths (oscillator strengths) are seldom mentioned. Is there a reason or I just did not find these paper? I would be very thankful if anyone can help instruct me some review paper or just share some experience about comparison between experimental and computational peak strengths of electronic spectra. Thank you very much! Best regards, Michael ------=_NextPart_000_0077_01D110A0.197B2E50 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Contact Frank Neese at = ORCA.

https://orcaforum.cec.mp= g.de/portal.php

Jim

From: = owner-chemistry+jimkress35=3D=3Dgmail.com**ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com**ccl.net] On Behalf = Of Michael Morgan michaelmorgan937{}gmail.com
Sent: = Monday, October 26, 2015 11:26 PM
To: Kress, Jim = <jimkress35**gmail.com>
Subject: CCL: theoretical = oscillator strength in electronic UV/Vis = spectroscopy

Dear = friends,

There are numerous works on assignment of experimental = UV/Vis peaks using computational results: this is mainly done by = comparing peak positions (excitation energies).

There are = many fancy methods today such as TDDFT or EOM-CC to simulate UV/Vis = spectra. I found most reviews about comparison between calculation and = experiment are about peak positions. Peak strengths (oscillator = strengths) are seldom mentioned. Is there a reason or I just did not = find these paper? I would be very thankful if anyone can help instruct = me some review paper or just share some experience about comparison = between experimental and computational peak strengths of electronic = spectra.

Thank you very much!

Best = regards,

Michael

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