From owner-chemistry@ccl.net Wed Dec 26 06:53:01 2018 From: "anuj tripathi tranuj{:}gmail.com" To: CCL Subject: CCL:G: Related Hyperpolazability Message-Id: <-53575-181226063932-19921-M1SbMY3G9CwDDKHeVhpJ8A{:}server.ccl.net> X-Original-From: "anuj tripathi" Date: Wed, 26 Dec 2018 06:39:30 -0500 Sent to CCL by: "anuj tripathi" [tranuj,,gmail.com] Sir I am dealing with the calculation of third order hyperpolarizability using Gaussian Software. Now I am facing problem in conversion of Debye-Ang**3 to atomic unit (au), please suggest the factor needed to accomplish the task. Also guide me the proper keywords used to calculate Gamma(i.e. third order hyperpolarizability) for an organic molecule and how to analyze the output file. Further is there any relation between parallel and perpendicular hyperpolazibility? thanks From owner-chemistry@ccl.net Wed Dec 26 07:28:01 2018 From: "Domenico Quartarolo domenico.quartarolo||gmail.com" To: CCL Subject: CCL:G: def2sv and def2svpp in gaussian Message-Id: <-53576-181226065545-22988-AreCK9YjsV+Rt9KGX3AzSg%a%server.ccl.net> X-Original-From: "Domenico Quartarolo" Date: Wed, 26 Dec 2018 06:55:43 -0500 Sent to CCL by: "Domenico Quartarolo" [domenico.quartarolo(!)gmail.com] Dear Michael, If I am not mistaken, Gaussian output prints the current basis set, so you can easily check if the two basis sets are the same. They should be different. Best regards domenico From owner-chemistry@ccl.net Wed Dec 26 12:28:00 2018 From: "Yu Zhai yuzhai]^[mail.huiligroup.org" To: CCL Subject: CCL:G: def2sv and def2svpp in gaussian Message-Id: <-53577-181226083324-17025-GatJaWRxiRtQjRjcXaK60Q{}server.ccl.net> X-Original-From: Yu Zhai Content-Language: en-GB Content-Type: multipart/alternative; boundary="------------BBC8A7230DCD0FBA6BED3A15" Date: Wed, 26 Dec 2018 21:33:05 +0800 MIME-Version: 1.0 Sent to CCL by: Yu Zhai [yuzhai,+,mail.huiligroup.org] This is a multi-part message in MIME format. --------------BBC8A7230DCD0FBA6BED3A15 Content-Type: text/plain; charset=windows-1252; format=flowed Content-Transfer-Encoding: 8bit Dear Michael, Hello. I think the two are the same for the following reasons: a. In the paper by Florian Weigend and Reinhart Ahlrichs, they did NOT provide a basis set termed "def2-SV".  I did not find one, either, by web search.  This term does not appear in the EMSL basis set library.  I can not find the name in ORCA, MOLPRO nor Q-CHEM manual, neither. b. I used two two basis sets, and diff the two log files.  I use GFprint option of gaussian to print or the basis sets.  It turns out at least for elements H, C, Cr and Pd, no difference was found. c. Some notes online said "def2SV a.k.a. def2SV(P)". http://ursula.chem.yale.edu/~batista/classes/tutorials/gaussian/ECP_bases.pdf Therefore, I conclude that "defSV" is yet another cute alias of def2-SV(P) by Gaussian Ltd. guys. However, I also found that there is yet another difference between the two outputs aside from date and time thing: ``` 87c87 <  3/5=43,11=9,16=1,24=100,25=1,30=1/1,2,3; --- >  3/5=43,***7=202,***11=9,16=1,24=100,25=1,30=1/1,2,3; ``` I am not sure about this part surrounded by ***.  I think other guys can provide more info about Gaussian internal messages. The tests was done with Gaussian 09, Revision B.01. Cheers, Yu On 12/26/2018 07:18, Michael Morgan michaelmorgan937]![gmail.com wrote: > > Dear all, > > Aredef2sv and def2svpp basis sets the same in Gaussian? > > Form manual, "Def2SVPP corresponds to the "def2-SV(P)" basis set". So > I guess def2sv is without polarization but Def2svpp has polarization > on heavy atoms but not H. However it seems test run with both basis > sets generate the same results. Do I misunderstand something there? > > Thanks. > > Michael > --------------BBC8A7230DCD0FBA6BED3A15 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: 8bit

Dear Michael,

Hello. 

I think the two are the same for the following reasons:

a. In the paper by Florian Weigend and Reinhart Ahlrichs, they did NOT provide a basis set termed "def2-SV".  I did not find one, either, by web search.  This term does not appear in the EMSL basis set library.  I can not find the name in ORCA, MOLPRO nor Q-CHEM manual, neither.

b. I used two two basis sets, and diff the two log files.  I use GFprint option of gaussian to print or the basis sets.  It turns out at least for elements H, C, Cr and Pd, no difference was found.

c. Some notes online said "def2SV a.k.a. def2SV(P)".  http://ursula.chem.yale.edu/~batista/classes/tutorials/gaussian/ECP_bases.pdf

Therefore, I conclude that "defSV" is yet another cute alias of def2-SV(P) by Gaussian Ltd. guys.

However, I also found that there is yet another difference between the two outputs aside from date and time thing:

```

87c87
<  3/5=43,11=9,16=1,24=100,25=1,30=1/1,2,3;
---
>  3/5=43,***7=202,***11=9,16=1,24=100,25=1,30=1/1,2,3;

```

I am not sure about this part surrounded by ***.  I think other guys can provide more info about Gaussian internal messages.

The tests was done with Gaussian 09, Revision B.01.

Cheers,

Yu

On 12/26/2018 07:18, Michael Morgan michaelmorgan937]![gmail.com wrote:

Dear all,

 

Are def2sv and def2svpp basis sets the same in Gaussian?

 

Form manual, "Def2SVPP corresponds to the "def2-SV(P)" basis set". So I guess def2sv is without polarization but Def2svpp has polarization on heavy atoms but not H. However it seems test run with both basis sets generate the same results. Do I misunderstand something there?

 

Thanks.

 

Michael

 

--------------BBC8A7230DCD0FBA6BED3A15-- From owner-chemistry@ccl.net Wed Dec 26 14:58:01 2018 From: "Tymofii Nikolaienko tim_mail:-:ukr.net" To: CCL Subject: CCL:G: def2sv and def2svpp in gaussian Message-Id: <-53578-181226143547-5446-jrCl9C53LzcYN7C5MMvWgg:server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Type: multipart/alternative; boundary="------------2E9EF6EE4A19324271FD9C47" Date: Wed, 26 Dec 2018 21:35:39 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail*_*ukr.net] This is a multi-part message in MIME format. --------------2E9EF6EE4A19324271FD9C47 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Hi! Not sure, but it seems to me that those codes are related to IOp values. In case if the interpretation of the 'starred' code as iop(3/7=202) is correct, the page http://gaussian.com/overlay3/#iop_(3/7) suggests that this '202' is for '2 = 2d-functions on heavy atoms (Scaled up and down by a factor of 2 from the standard single-d values).' + '200 = 2 sets of p-functions on hydrogens.'. But then still not clear why gfinput prints the same for the two basis sets... Regards, Tymofii 26.12.2018 15:33, Yu Zhai yuzhai]^[mail.huiligroup.org пише: > > Dear Michael, > > Hello. > > I think the two are the same for the following reasons: > > a. In the paper by Florian Weigend and Reinhart Ahlrichs, they did NOT > provide a basis set termed "def2-SV".  I did not find one, either, by > web search.  This term does not appear in the EMSL basis set library.  > I can not find the name in ORCA, MOLPRO nor Q-CHEM manual, neither. > > b. I used two two basis sets, and diff the two log files.  I use > GFprint option of gaussian to print or the basis sets.  It turns out > at least for elements H, C, Cr and Pd, no difference was found. > > c. Some notes online said "def2SV a.k.a. def2SV(P)". > http://ursula.chem.yale.edu/~batista/classes/tutorials/gaussian/ECP_bases.pdf > > Therefore, I conclude that "defSV" is yet another cute alias of > def2-SV(P) by Gaussian Ltd. guys. > > However, I also found that there is yet another difference between the > two outputs aside from date and time thing: > > ``` > > 87c87 > <  3/5=43,11=9,16=1,24=100,25=1,30=1/1,2,3; > --- > >  3/5=43,***7=202,***11=9,16=1,24=100,25=1,30=1/1,2,3; > > ``` > > I am not sure about this part surrounded by ***.  I think other guys > can provide more info about Gaussian internal messages. > > The tests was done with Gaussian 09, Revision B.01. > > Cheers, > > Yu > > On 12/26/2018 07:18, Michael Morgan michaelmorgan937]![gmail.com wrote: >> >> Dear all, >> >> Aredef2sv and def2svpp basis sets the same in Gaussian? >> >> Form manual, "Def2SVPP corresponds to the "def2-SV(P)" basis set". So >> I guess def2sv is without polarization but Def2svpp has polarization >> on heavy atoms but not H. However it seems test run with both basis >> sets generate the same results. Do I misunderstand something there? >> >> Thanks. >> >> Michael >> --------------2E9EF6EE4A19324271FD9C47 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Hi!

Not sure, but it seems to me that those codes are related to IOp values. In case if the interpretation of the 'starred' code as iop(3/7=202) is correct,
the page http://gaussian.com/overlay3/#iop_(3/7) suggests that this '202' is for '2 = 2d-functions on heavy atoms (Scaled up and down by a factor of 2 from the standard single-d values).' +
'200 = 2 sets of p-functions on hydrogens.'. But then still not clear why gfinput prints the same for the two basis sets...

Regards,
Tymofii


26.12.2018 15:33, Yu Zhai yuzhai]^[mail.huiligroup.org пише:

Dear Michael,

Hello. 

I think the two are the same for the following reasons:

a. In the paper by Florian Weigend and Reinhart Ahlrichs, they did NOT provide a basis set termed "def2-SV".  I did not find one, either, by web search.  This term does not appear in the EMSL basis set library.  I can not find the name in ORCA, MOLPRO nor Q-CHEM manual, neither.

b. I used two two basis sets, and diff the two log files.  I use GFprint option of gaussian to print or the basis sets.  It turns out at least for elements H, C, Cr and Pd, no difference was found.

c. Some notes online said "def2SV a.k.a. def2SV(P)".  http://ursula.chem.yale.edu/~batista/classes/tutorials/gaussian/ECP_bases.pdf

Therefore, I conclude that "defSV" is yet another cute alias of def2-SV(P) by Gaussian Ltd. guys.

However, I also found that there is yet another difference between the two outputs aside from date and time thing:

```

87c87
<  3/5=43,11=9,16=1,24=100,25=1,30=1/1,2,3;
---
>  3/5=43,***7=202,***11=9,16=1,24=100,25=1,30=1/1,2,3;

```

I am not sure about this part surrounded by ***.  I think other guys can provide more info about Gaussian internal messages.

The tests was done with Gaussian 09, Revision B.01.

Cheers,

Yu

On 12/26/2018 07:18, Michael Morgan michaelmorgan937]![gmail.com wrote:

Dear all,

 

Are def2sv and def2svpp basis sets the same in Gaussian?

 

Form manual, "Def2SVPP corresponds to the "def2-SV(P)" basis set". So I guess def2sv is without polarization but Def2svpp has polarization on heavy atoms but not H. However it seems test run with both basis sets generate the same results. Do I misunderstand something there?

 

Thanks.

 

Michael

 

--------------2E9EF6EE4A19324271FD9C47--