Dear=A0Micaela,

=A0 =A0 The oscillator strength you ar= e getting using CAM-B3LYp, or for that matter many other functionals that I= too have checked with, such f>1 results come.

As far as I kno= w, it is because of the fact that the oscillator strengths are not normaliz= ed, so that is why they come as greater than 1 value.

Thanks and regards,

Somanand Sanyal

<= br>

**********= *******

Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2013 at 4:23 AM, Jens Sp= anget-Larsen spanget,+,ruc.dk <owner-c= hemistry*ccl.net> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 =A0for the first optically allowed = electronic transition in the D2d conformation of diphenyldiacetylene, see T= hulstrup et al., PCCP 13, 16168-16174 (2011).
Jens >--<

=A0 ------------------------------------------------------
=A0 JENS SPANGET-LARSEN =A0 =A0 =A0 =A0 Office: =A0 =A0 =A0+45 4674 2710 =A0 Dept. of Science (18.1) =A0 =A0 Fax: =A0 =A0 =A0 =A0 +45 4674 3011
=A0 Roskilde University =A0 =A0 =A0 =A0 Mobile: =A0 =A0 =A0+45 2320 6246 =A0 P.O.Box 260 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 E-Mail: =A0 =A0 spanget{=3D= }ruc.dk
=A0 DK-4000 Roskilde, Denmark =A0 http://www.ruc.dk/~spanget
=A0 ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net = [owner-chemistry+spanget=3D=3Dr= uc.dk{=3D}ccl.net] p&a= mp;#229; vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela =A0matta" [micaela.matta2 .. unibo.it]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net= /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

-=3D This is automatically added to each message by the mailing script =3D-=
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--047d7bdc94ca06e75f04ed3ae09a-- From owner-chemistry@ccl.net Wed Dec 11 05:24:00 2013 From: "John Simmie john.simmie]_[nuigalway.ie" To: CCL Subject: CCL: BSSE in transition states Message-Id: <-49421-131211052227-28908-2Eoq11JL2Tz8fvtKMoZ9kg===server.ccl.net> X-Original-From: "John Simmie" Date: Wed, 11 Dec 2013 05:22:26 -0500 Sent to CCL by: "John Simmie" [john.simmie .. nuigalway.ie] I have recently seen quite large BSSE corrections of ca 20 kJ/mol claimed for a TS (C, H, O only) for coupled cluster calculations with basis set aug-cc-pVDZ for zero-point corrected electronic energy barriers of ca 90 kJ/mol The correction decreases to ca 10 kJ/mol with aug-cc-pVTZ is this well-known and/or documented somewhere please? John M. Simmie//NUI Galway//Ireland From owner-chemistry@ccl.net Wed Dec 11 06:09:01 2013 From: "Susi Lehtola susi.lehtola~!~alumni.helsinki.fi" To: CCL Subject: CCL: BSSE in transition states Message-Id: <-49422-131211060523-13756-lrk6R9SKTP6XNBzTDmg22g|*|server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 11 Dec 2013 13:05:11 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola-$-alumni.helsinki.fi] On Wed, 11 Dec 2013 05:22:26 -0500 "John Simmie john.simmie]_[nuigalway.ie" wrote: > Sent to CCL by: "John Simmie" [john.simmie .. nuigalway.ie] > I have recently seen quite large BSSE corrections of ca 20 kJ/mol claimed > for a TS (C, H, O only) for coupled cluster calculations with basis set > aug-cc-pVDZ for zero-point corrected electronic energy barriers of ca 90 kJ/mol > The correction decreases to ca 10 kJ/mol with aug-cc-pVTZ > > is this well-known and/or documented somewhere please? You need a bigger basis set than double zeta for coupled cluster. If you use a too small basis set, you will quite likely see huge BSSE, because then the ghost functions will contribute significantly to the description of electron correlation. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola,,alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola,,alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Wed Dec 11 09:03:00 2013 From: "Micaela Matta micaela.matta2+/-unibo.it" To: CCL Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Message-Id: <-49423-131211032932-22604-v3iabS/6xtj6//Kasl0B9Q]~[server.ccl.net> X-Original-From: Micaela Matta Content-Type: multipart/alternative; boundary=90e6ba6e8ce2e276e604ed3e0696 Date: Wed, 11 Dec 2013 09:29:26 +0100 MIME-Version: 1.0 Sent to CCL by: Micaela Matta [micaela.matta2- -unibo.it] --90e6ba6e8ce2e276e604ed3e0696 Content-Type: text/plain; charset=ISO-8859-1 Dear Jens, I thught it to be unreasonable because oscillator strength must be less or equal than one, and this had never happened to me before. Thank you very much to all of you! Micaela 2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com < owner-chemistry|*|ccl.net> > Dear Micaela, > The oscillator strength you are getting using CAM-B3LYp, or for that > matter many other functionals that I too have checked with, such f>1 > results come. > As far as I know, it is because of the fact that the oscillator strengths > are not normalized, so that is why they come as greater than 1 value. > > Thanks and regards, > Somanand Sanyal > > > > > > > > > > ***************** > Regards, > Somananda Sanyal. > Theoretical Sciences Unit, > JNCASR, Bangalore. > > > On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk < > owner-chemistry],[ccl.net> wrote: > >> >> Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk] >> >> Dear Micaela, >> why do you think that an oscillator strength f = 2.7 is unphysical? This >> is certainly a large value, but it is not necessarily unreasonable. With >> TD-PBE1PBE/6-31+G*, we obtained f = 2.2 for the first optically allowed >> electronic transition in the D2d conformation of diphenyldiacetylene, see >> Thulstrup et al., PCCP 13, 16168-16174 (2011). >> Jens >--< >> >> ------------------------------------------------------ >> JENS SPANGET-LARSEN Office: +45 4674 2710 >> Dept. of Science (18.1) Fax: +45 4674 3011 >> Roskilde University Mobile: +45 2320 6246 >> P.O.Box 260 E-Mail: spanget{=}ruc.dk >> DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget >> ------------------------------------------------------ >> >> ________________________________________ >> Fra: owner-chemistry+spanget==ruc.dk{=}ccl.net [owner-chemistry+spanget== >> ruc.dk{=}ccl.net] på vegne af micaela matta micaela.matta2 .. >> unibo.it [owner-chemistry{=}ccl.net] >> Sendt: 10. december 2013 17:05 >> Til: Jens Spanget-Larsen >> Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high >> >> Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it] >> Dear CCL suscribers, >> >> I am running TD-DFT calculations on an organic molecule at level >> CAM-BLYP/6- >> 311G*. The first excited state has the correct energy compared to >> experimental >> results, but I obtained an unphysical f=2.7206!! How can I make sense of >> this >> result? >> Thanks >> >> Micaelahttp:// >> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>> E-mail to subscribers: CHEMISTRY],[ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use>> >> >> > --90e6ba6e8ce2e276e604ed3e0696 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Jens,

I thught it to be unrea= sonable because oscillator strength must be less or equal than one, and thi= s had never happened to me before.

Thank you very much to all of = you!

Micaela

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com <owner-chemistry|*|ccl.net>

Dear=A0Micaela,
=A0 =A0= The oscillator strength you are getting using CAM-B3LYp, or for that matte= r many other functionals that I too have checked with, such f>1 results = come.

As far as I know, it is because of the fact that the oscillator streng= ths are not normalized, so that is why they come as greater than 1 value.

Thanks and regards,
Somanand Sanyal

<= br>

<= br>

**********= *******
Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2= 013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk <owner-chemistry],[ccl.net> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 =A0for the first optically allowed = electronic transition in the D2d conformation of diphenyldiacetylene, see T= hulstrup et al., PCCP 13, 16168-16174 (2011).
Jens >--<

=A0 ------------------------------------------------------
=A0 JENS SPANGET-LARSEN =A0 =A0 =A0 =A0 Office: =A0 =A0 =A0+45 4674 2710
=A0 Dept. of Science (18.1) =A0 =A0 Fax: =A0 =A0 =A0 =A0 +45 4674 3011=
=A0 Roskilde University =A0 =A0 =A0 =A0 Mobile: =A0 =A0 =A0+45 2320 6246
=A0 P.O.Box 260 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 E-Mail: =A0 =A0 spanget{=3D= }ruc.dk
=A0 DK-4000 Roskilde, Denmark =A0 http://www.ruc.dk/~spanget
=A0 ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net = [owner-chemistry+spanget=3D=3Dr= uc.dk{=3D}ccl.net] p&a= mp;#229; vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela =A0matta" [micaela.matta2 .. unibo.it]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net= /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY],[ccl.net or use:
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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--90e6ba6e8ce2e276e604ed3e0696-- From owner-chemistry@ccl.net Wed Dec 11 09:37:00 2013 From: "Hong Van Nguyen nguyenvanhong2010 : gmail.com" To: CCL Subject: CCL:G: SCF and Opt convergence criteria Message-Id: <-49424-131211034136-23230-ULOBJtRtTCXmwBGFO6yQRQ * server.ccl.net> X-Original-From: "Hong Van Nguyen" Date: Wed, 11 Dec 2013 03:41:35 -0500 Sent to CCL by: "Hong Van Nguyen" [nguyenvanhong2010 ~~ gmail.com] I run gaussian 09 with superatoms VNa6. .. Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.070611 0.001800 NO RMS Displacement 0.034588 0.001200 NO Predicted change in Energy=-1.621597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-HA-PC|Freq|UTPSSTPSS|DGDZVP/Auto|Na6V1(8)|HA|04-Dec-2013|0||# freq utpsstpss/dgdzvp/auto scrf=check maxdisk=2GB geom=connectivity|| Help me! Thanks!!! From owner-chemistry@ccl.net Wed Dec 11 11:02:00 2013 From: "Brian Skinn brian.skinn-.-gmail.com" To: CCL Subject: CCL:G: SCF and Opt convergence criteria Message-Id: <-49425-131211110034-30829-PAKw9eaefBd7wtZSJtr8HA[]server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a11c28dcce4526504ed445329 Date: Wed, 11 Dec 2013 11:00:07 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn:gmail.com] --001a11c28dcce4526504ed445329 Content-Type: text/plain; charset=ISO-8859-1 Your cluster appears to have a very flat potential energy surface, so the atoms can 'wiggle' a lot (high max/RMS displacement) without much affecting the energy. There is probably not a single structure (especially at most experimentally-relevant temperatures) toward which the optimization routine can search. You may need to use, e.g., Monte Carlo or quantum-MD to explore the system. -Brian On Wed, Dec 11, 2013 at 3:41 AM, Hong Van Nguyen nguyenvanhong2010 : gmail.com wrote: > > Sent to CCL by: "Hong Van Nguyen" [nguyenvanhong2010 ~~ gmail.com] > I run gaussian 09 with superatoms VNa6. > .. > Item Value Threshold Converged? > Maximum Force 0.000084 0.000450 YES > RMS Force 0.000036 0.000300 YES > Maximum Displacement 0.070611 0.001800 NO > RMS Displacement 0.034588 0.001200 NO > Predicted change in Energy=-1.621597D-06 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > 1|1|UNPC-HA-PC|Freq|UTPSSTPSS|DGDZVP/Auto|Na6V1(8)|HA|04-Dec-2013|0||# > freq utpsstpss/dgdzvp/auto scrf=check maxdisk=2GB geom=connectivity|| > > Help me! > > Thanks!!!> > > --001a11c28dcce4526504ed445329 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Your cluster appears to have a very flat potential en= ergy surface, so the atoms can 'wiggle' a lot (high max/RMS displac= ement) without much affecting the energy.=A0 There is probably not a single= structure (especially at most experimentally-relevant temperatures) toward= which the optimization routine can search.=A0 You may need to use, e.g., M= onte Carlo or quantum-MD to explore the system.

-Brian

On Wed, Dec 11, 2013 at 3:41 AM, Hong Van Nguyen nguyenvanhong= 2010 : gmail.com <owner-chemistry|,|c= cl.net> wrote:

Sent to CCL by: "Hong Van Nguyen" [nguyenvanhong2010 ~~ gmail.com]
I run gaussian 09 with superatoms VNa6.
..
=A0Item =A0 =A0 =A0 =A0 =A0 =A0 =A0 Value =A0 =A0 Threshold =A0Converged? =A0Maximum Force =A0 =A0 =A0 =A0 =A0 =A00.000084 =A0 =A0 0.000450 =A0 =A0 Y= ES
=A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0 =A00.000036 =A0 =A0 0.000300 =A0 = =A0 YES
=A0Maximum Displacement =A0 =A0 0.070611 =A0 =A0 0.001800 =A0 =A0 NO
=A0RMS =A0 =A0 Displacement =A0 =A0 0.034588 =A0 =A0 0.001200 =A0 =A0 NO =A0Predicted change in Energy=3D-1.621597D-06
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=

=A01|1|UNPC-HA-PC|Freq|UTPSSTPSS|DGDZVP/Auto|Na6V1(8)|HA|04-Dec-2013|0||# =A0 freq utpsstpss/dgdzvp/auto scrf=3Dcheck maxdisk=3D2GB geom=3Dconnectivi= ty||

Help me!

Thanks!!!

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY|,|ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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--001a11c28dcce4526504ed445329-- From owner-chemistry@ccl.net Wed Dec 11 11:36:01 2013 From: "Hao-Bo Guo guohaobo : gmail.com" To: CCL Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Message-Id: <-49426-131211095504-26985-9vYtzCEF0CDgFjgyTXpMHg/a\server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=bcaec52160c9663d0e04ed4369c5 Date: Wed, 11 Dec 2013 09:54:53 -0500 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo-$-gmail.com] --bcaec52160c9663d0e04ed4369c5 Content-Type: text/plain; charset=ISO-8859-1 Physically, the sum of the oscillator strength (OS) of all transitions equals to 1. The strange OS larger than 1 must be accompanied by other negative OS(s), which corresponds not to absorption, but to emission. On Wed, Dec 11, 2013 at 3:29 AM, Micaela Matta micaela.matta2+/-unibo.it < owner-chemistry]![ccl.net> wrote: > Dear Jens, > I thught it to be unreasonable because oscillator strength must be less or > equal than one, and this had never happened to me before. > Thank you very much to all of you! > Micaela > > > 2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com < > owner-chemistry..ccl.net> > >> Dear Micaela, >> The oscillator strength you are getting using CAM-B3LYp, or for that >> matter many other functionals that I too have checked with, such f>1 >> results come. >> As far as I know, it is because of the fact that the oscillator strengths >> are not normalized, so that is why they come as greater than 1 value. >> >> Thanks and regards, >> Somanand Sanyal >> >> >> >> >> >> >> >> >> >> ***************** >> Regards, >> Somananda Sanyal. >> Theoretical Sciences Unit, >> JNCASR, Bangalore. >> >> >> On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk < >> owner-chemistry],[ccl.net> wrote: >> >>> >>> Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk] >>> >>> Dear Micaela, >>> why do you think that an oscillator strength f = 2.7 is unphysical? This >>> is certainly a large value, but it is not necessarily unreasonable. With >>> TD-PBE1PBE/6-31+G*, we obtained f = 2.2 for the first optically allowed >>> electronic transition in the D2d conformation of diphenyldiacetylene, see >>> Thulstrup et al., PCCP 13, 16168-16174 (2011). >>> Jens >--< >>> >>> ------------------------------------------------------ >>> JENS SPANGET-LARSEN Office: +45 4674 2710 >>> Dept. of Science (18.1) Fax: +45 4674 3011 >>> Roskilde University Mobile: +45 2320 6246 >>> P.O.Box 260 E-Mail: spanget{=}ruc.dk >>> DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget >>> ------------------------------------------------------ >>> >>> ________________________________________ >>> Fra: owner-chemistry+spanget==ruc.dk{=}ccl.net[owner-chemistry+spanget== >>> ruc.dk{=}ccl.net] på vegne af micaela matta micaela.matta2 .. >>> unibo.it [owner-chemistry{=}ccl.net] >>> Sendt: 10. december 2013 17:05 >>> Til: Jens Spanget-Larsen >>> Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high >>> >>> Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it] >>> Dear CCL suscribers, >>> >>> I am running TD-DFT calculations on an organic molecule at level >>> CAM-BLYP/6- >>> 311G*. The first excited state has the correct energy compared to >>> experimental >>> results, but I obtained an unphysical f=2.7206!! How can I make sense of >>> this >>> result? >>> Thanks >>> >>> Micaelahttp:// >>> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>>> E-mail to subscribers: CHEMISTRY],[ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use>>> >>> >>> >> > -- Hao-Bo Guo BCMB Department University of Tennessee Knoxville Plant Systems Biology Group Oak Ridge National Laboratory 865-803-4432; guoh1]![ornl.gov --bcaec52160c9663d0e04ed4369c5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Physically, the sum of the oscillator strength (OS) of all= transitions equals to 1. The strange OS larger than 1 must be accompanied = by other negative OS(s), which corresponds not to absorption, but to emissi= on.

On Wed,= Dec 11, 2013 at 3:29 AM, Micaela Matta micaela.matta2+/-unibo.it <owner-chemistry]![ccl.net> wrote= :

Dear Jens,
I thught it to be unreasonable because oscillator strength must be = less or equal than one, and this had never happened to me before.

Thank you very much to all of you!

Micaela

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com <owner-chemistry..ccl.net&= gt;

Dear=A0Micaela,
=A0 =A0= The oscillator strength you are getting using CAM-B3LYp, or for that matte= r many other functionals that I too have checked with, such f>1 results = come.

As far as I know, it is because of the fact that the oscillator streng= ths are not normalized, so that is why they come as greater than 1 value.

Thanks and regards,
Somanand Sanyal

<= br>

<= br>

**********= *******
Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2013 at 4:23 A= M, Jens Spanget-Larsen spanget,+,ruc.dk <owner-chemistry],[ccl.net> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 =A0for the first optically allowed = electronic transition in the D2d conformation of diphenyldiacetylene, see T= hulstrup et al., PCCP 13, 16168-16174 (2011).
Jens >--<

=A0 ------------------------------------------------------
=A0 JENS SPANGET-LARSEN =A0 =A0 =A0 =A0 Office: =A0 =A0 =A0+45 4674 2710
=A0 Dept. of Science (18.1) =A0 =A0 Fax: =A0 =A0 =A0 =A0 +45 4674 3011=
=A0 Roskilde University =A0 =A0 =A0 =A0 Mobile: =A0 =A0 =A0+45 2320 6246
=A0 P.O.Box 260 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 E-Mail: =A0 =A0 spanget{=3D= }ruc.dk
=A0 DK-4000 Roskilde, Denmark =A0 http://www.ruc.dk/~spanget
=A0 ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net = [owner-chemistry+spanget=3D=3Dr= uc.dk{=3D}ccl.net] p&a= mp;#229; vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela =A0matta" [micaela.matta2 .. unibo.it]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net= /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

-=3D This is automatically added to each message by the mailing script =3D-=
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<= div>

Hao-Bo Guo

BCMB Department

= University of Tennessee Knoxville

Plant Systems Biology Group

Oak Ridge National Laboratory

865-803-4432; guoh1]![ornl.gov

--bcaec52160c9663d0e04ed4369c5-- From owner-chemistry@ccl.net Wed Dec 11 12:11:00 2013 From: "Jens Spanget-Larsen spanget]=[ruc.dk" To: CCL Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Message-Id: <-49427-131211100405-2465-EFcMnbdllmmg9CbWVzhLCA,+,server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F674463C57C16MBX3adrucdk_" Date: Wed, 11 Dec 2013 15:03:20 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget_-_ruc.dk] --_000_A94E15A372E6194CA8719D62642F674463C57C16MBX3adrucdk_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Micaela, According to "IUPAC Glossary of terms used in photochemistry, 3rd Edition, = 2005", the oscillator strength f is defined as: f =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2 where m is the mass of the electron, c is the velocity of light, nu is the = wavenumber, e is the elementary charge, and h is the Planck constant. G is = the degeneracy of the final state, and M is the transition moment vector. F= ormally, there is no upper limit to nu and the length of M, and there is th= us no reason why the magnitude of f should not increase unity (however, acc= ording to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator streng= ths from one sub-state to all other states is equal to the total number of = electrons N). Yors, Jens >--< P.S. Experimentally, f is determined by integration over the entire absorpt= ion band-width of the molar decadic absorption coefficient eps(nu), f =3D I= NT[eps(nu)dnu]. ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget++ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ > From: owner-chemistry+spanget=3D=3Druc.dk++ccl.net [mailto:owner-chemistry+s= panget=3D=3Druc.dk++ccl.net] On Behalf Of Micaela Matta micaela.matta2+/-uni= bo.it Sent: 11. december 2013 09:29 To: Jens Spanget-Larsen Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Dear Jens, I thught it to be unreasonable because oscillator strength must be less or = equal than one, and this had never happened to me before. Thank you very much to all of you! Micaela 2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com = > Dear Micaela, The oscillator strength you are getting using CAM-B3LYp, or for that ma= tter many other functionals that I too have checked with, such f>1 results = come. As far as I know, it is because of the fact that the oscillator strengths a= re not normalized, so that is why they come as greater than 1 value. Thanks and regards, Somanand Sanyal ***************** Regards, Somananda Sanyal. Theoretical Sciences Unit, JNCASR, Bangalore. On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk

> wro= te: Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk] Dear Micaela, why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 for the first optically allowed el= ectronic transition in the D2d conformation of diphenyldiacetylene, see Thu= lstrup et al., PCCP 13, 16168-16174 (2011). Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget{=3D}ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net [owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net] på vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net] Sendt: 10. december 2013 17:05 Til: Jens Spanget-Larsen Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it] Dear CCL suscribers, I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= - 311G*. The first excited state has the correct energy compared to experimen= tal results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this result? Thanks Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/ch= emistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt -=3D This is automatically added to each message by the mailing script =3D- E-mail to subscribers: CHEMISTRY],[ccl.net or u= se:E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F674463C57C16MBX3adrucdk_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Micaela,

According to “IUPAC Glo= ssary of terms used in photochemistry, 3rd Edition, 2005”, the oscill= ator strength f is defined as:

f =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2

where m is the mass of the el= ectron, c is the velocity of light, nu is the wavenumber, e is the elementa= ry charge, and h is the Planck constant. G is the degeneracy of the final state, and M is the transition moment vector. Form= ally, there is no upper limit to nu and the length of M, and there is thus = no reason why the magnitude of f should not increase unity (however, accord= ing to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator strengths from one sub-state to all other = states is equal to the total number of electrons N).

Yors, Jens >--<

P.S. Experimentally, f is det= ermined by integration over the entire absorption band-width of the molar d= ecadic absorption coefficient eps(nu), f =3D INT[eps(nu)dnu].

---------------------------------------------= ---------

JENS SPANGET-LARSEN&nb= sp; Office: &nbs= p; +45 4674 2710

Dept. of Science (18.1= ) Fax: &nb= sp; +45 4674 3011

Roskilde University&nb= sp; Mobile: &nbs= p; +45 2320 6246

P.O.Box 260 = ; &n= bsp; E-Mail: spanget++ruc.dk

DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget<= /o:p>

---------------------------------------------= ---------

<= /p>

From: owner-chemistry+spanget=3D=3Druc.dk++ccl.net [mail= to:owner-chemistry+spanget=3D=3Druc.dk++ccl.net] On Behalf Of Micaela Matta micaela.matta2+/-unibo.it
Sent: 11. december 2013 09:29
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

Dear Jens,

I thught it to be unreasonable because oscillator st= rength must be less or equal than one, and this had never happened to me be= fore.

Thank you very much to all of you!

Micaela

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com <owner-chemistry..ccl.net>

Dear Micaela,

The oscillator strength you are gettin= g using CAM-B3LYp, or for that matter many other functionals that I too hav= e checked with, such f>1 results come.

As far as I know, it is because of the fact that the= oscillator strengths are not normalized, so that is why they come as great= er than 1 value.

Thanks and regards,

Somanand Sanyal

*****************

Regards,

Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen= spanget,+,ruc.dk <<= a href=3D"mailto:owner-chemistry],[ccl.net" target=3D"_blank">owner-chemist= ry],[ccl.net> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 for the first optically a= llowed electronic transition in the D2d conformation of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2011).=
Jens >--<

------------------------------------------------------
JENS SPANGET-LARSEN Office: = ; +45 4674 = 2710
Dept. of Science (18.1) Fax: &nbs= p; +45 4674 3011
Roskilde University Mobile: = ; +45 2320 = 6246
P.O.Box 260 = E-Mail: spanget{=3D}ruc.dk
DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget
------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net<= /a> [owner-chemistry+spanget=3D=3D ruc.dk{=3D}ccl.net<= /a>] på vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/c= hemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

-=3D This is automatically added to each message by the mailing script =3D-=

E-mail to subscribers: CHEMISTRY],[ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use

http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

=

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--_000_A94E15A372E6194CA8719D62642F674463C57C16MBX3adrucdk_-- From owner-chemistry@ccl.net Wed Dec 11 12:47:00 2013 From: "Amir Salami mahnaz271163,+,yahoo.com" To: CCL Subject: CCL: nontrivial computational resources Message-Id: <-49428-131211113655-14021-nUxkbFmo0qo53BW4pJ/AZw:server.ccl.net> X-Original-From: "Amir Salami" Date: Wed, 11 Dec 2013 11:36:54 -0500 Sent to CCL by: "Amir Salami" [mahnaz271163_._yahoo.com] I'm trying to run a job from a paper.In the paper it has been mentioned that: "Be aware that it requires nontrivial computational resources". I don't understand what this mean? Would you help me with this problem. your kind help is appreciated. Yours From owner-chemistry@ccl.net Wed Dec 11 13:21:00 2013 From: "Florent LOUIS florent.louis(-)univ-lille1.fr" To: CCL Subject: CCL: BSSE in transition states Message-Id: <-49429-131211121040-18631-GJnmTvHm6J2K79ySz+UR4w=-=server.ccl.net> X-Original-From: "Florent LOUIS" Date: Wed, 11 Dec 2013 12:10:39 -0500 Sent to CCL by: "Florent LOUIS" [florent.louis~~univ-lille1.fr] Dear John, The BSSE correction with the counterpoise method is applicable to weakly interacting molecular complexes but not to TS, where it can lead to discontinuous potential surfaces (see paper from Lendvay and Mayer, Some Difficulties in Computing BSSE Corrected Potential Surfaces of Chemical Reactions. Chem. Phys. Lett.1998, 297 (56), 365373) Therefore, the CP correction can be just viewed as an estimate of the error bars for reaction barriers. Best regards, Florent > "John Simmie john.simmie]_[nuigalway.ie" wrote: > > Sent to CCL by: "John Simmie" [john.simmie .. nuigalway.ie] > I have recently seen quite large BSSE corrections of ca 20 kJ/mol claimed > for a TS (C, H, O only) for coupled cluster calculations with basis set > aug-cc-pVDZ for zero-point corrected electronic energy barriers of ca 90 kJ/mol > The correction decreases to ca 10 kJ/mol with aug-cc-pVTZ > > is this well-known and/or documented somewhere please? > > John M. Simmie//NUI Galway//Ireland > > From owner-chemistry@ccl.net Wed Dec 11 13:56:01 2013 From: "Abrash, Samuel sabrash###richmond.edu" To: CCL Subject: CCL: nontrivial computational resources Message-Id: <-49430-131211131452-10641-P/S2xJ4VZEM+XNPthtVRDQ*server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 11 Dec 2013 18:14:41 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash a richmond.edu] It means unless you have a really good computer the calculation will take a reeaaallly long time. Sam Sent from my iPhone > On Dec 11, 2013, at 1:12 PM, "Amir Salami mahnaz271163,+,yahoo.com" wrote: > > > Sent to CCL by: "Amir Salami" [mahnaz271163_._yahoo.com] > I'm trying to run a job from a paper.In the paper it has been mentioned that: "Be aware that it requires nontrivial computational resources". I don't understand what this mean? Would you help me with this problem. your kind help is appreciated. > Yours> > From owner-chemistry@ccl.net Wed Dec 11 14:31:00 2013 From: "Hao-Bo Guo guohaobo()gmail.com" To: CCL Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Message-Id: <-49431-131211130333-32687-TnZ4JD7oCCQaichyG6JrOA-$-server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=047d7b10cf93f431d304ed460a1f Date: Wed, 11 Dec 2013 13:03:14 -0500 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo:+:gmail.com] --047d7b10cf93f431d304ed460a1f Content-Type: text/plain; charset=ISO-8859-1 "the sum of the oscillator strengths from one sub-state to all other states is equal to the total number of electrons N" My understanding is the sum of oscillator strengths equals to the number of electron(s) excited, which is 1, for single electron excitation calculations w/ TDDFT. Hao-Bo On Wed, Dec 11, 2013 at 10:03 AM, Jens Spanget-Larsen spanget]=[ruc.dk < owner-chemistry[*]ccl.net> wrote: > > Dear Micaela, > > According to "IUPAC Glossary of terms used in photochemistry, 3rd Edition, > 2005", the oscillator strength f is defined as: > > f = (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2 > > where m is the mass of the electron, c is the velocity of light, nu is the > wavenumber, e is the elementary charge, and h is the Planck constant. G is > the degeneracy of the final state, and M is the transition moment vector. > Formally, there is no upper limit to nu and the length of M, and there is > thus no reason why the magnitude of f should not increase unity (however, > according to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator > strengths from one sub-state to all other states is equal to the total > number of electrons N). > > Yors, Jens >--< > > P.S. Experimentally, f is determined by integration over the entire > absorption band-width of the molar decadic absorption coefficient eps(nu), > f = INT[eps(nu)dnu]. > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science (18.1) Fax: +45 4674 3011 > Roskilde University Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget#,#ruc.dk #,#ruc.dk> > DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget > ------------------------------------------------------ > > > From: owner-chemistry+spanget==ruc.dk#,#ccl.net [mailto: > owner-chemistry+spanget==ruc.dk#,#ccl.net] On Behalf Of Micaela Matta > micaela.matta2+/-unibo.it > Sent: 11. december 2013 09:29 > To: Jens Spanget-Larsen > Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high > > Dear Jens, > I thught it to be unreasonable because oscillator strength must be less or > equal than one, and this had never happened to me before. > Thank you very much to all of you! > Micaela > > 2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com > > > Dear Micaela, > The oscillator strength you are getting using CAM-B3LYp, or for that > matter many other functionals that I too have checked with, such f>1 > results come. > As far as I know, it is because of the fact that the oscillator strengths > are not normalized, so that is why they come as greater than 1 value. > > Thanks and regards, > Somanand Sanyal > > > > > > > > > > ***************** > Regards, > Somananda Sanyal. > Theoretical Sciences Unit, > JNCASR, Bangalore. > > On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk< > http://ruc.dk> > > wrote: > > Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk] > > Dear Micaela, > why do you think that an oscillator strength f = 2.7 is unphysical? This > is certainly a large value, but it is not necessarily unreasonable. With > TD-PBE1PBE/6-31+G*, we obtained f = 2.2 for the first optically allowed > electronic transition in the D2d conformation of diphenyldiacetylene, see > Thulstrup et al., PCCP 13, 16168-16174 (2011). > Jens >--< > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 > 2710 > Dept. of Science (18.1) Fax: +45 4674 > 3011 > Roskilde University Mobile: +45 2320 > 6246 > P.O.Box 260 E-Mail: spanget{=}ruc.dk > DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget > ------------------------------------------------------ > > ________________________________________ > Fra: owner-chemistry+spanget==ruc.dk{=}ccl.net< > http://ccl.net> [owner-chemistry+spanget==ruc.dk{=}ccl.net< > http://ccl.net>] på vegne af micaela matta micaela.matta2 .. unibo.it > [owner-chemistry{=}ccl.net] > Sendt: 10. december 2013 17:05 > Til: Jens Spanget-Larsen > Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high > > Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it< > http://unibo.it>] > Dear CCL suscribers, > > I am running TD-DFT calculations on an organic molecule at level > CAM-BLYP/6- > 311G*. The first excited state has the correct energy compared to > experimental > results, but I obtained an unphysical f=2.7206!! How can I make sense of > this > result? > Thanks > > Micaelahttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp:/www.ccl.net/chemistry/sub_unsub.shtmlhttp:/www.ccl.net/spammers.txt> E-mail to subscribers: CHEMISTRY],[ccl.net or > use:E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net CHEMISTRY-REQUEST],[ccl.net> or usehttp:// > www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F674463C57C16MBX3adrucdk_ > Content-Type: text/html; charset"us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:o="urn:schemas-microsoft-com:office:office" > xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m=" > http://schemas.microsoft.com/office/2004/12/omml" xmlns=" > http://www.w3.org/TR/REC-html40"> > > > > > > >