From owner-chemistry@ccl.net Wed Feb 6 13:26:00 2013 From: "Jeyaraman Selvaraj Selvaraj jsnr1980*|*gmail.com" To: CCL Subject: CCL:G: Keyword for localization of molecular orbitals in Gaussian Message-Id: <-48177-130206114255-22747-vayRbmlatS9mjA8q/njIMQ- -server.ccl.net> X-Original-From: "Jeyaraman Selvaraj Selvaraj" Date: Wed, 6 Feb 2013 11:42:54 -0500 Sent to CCL by: "Jeyaraman Selvaraj Selvaraj" [jsnr1980^-^gmail.com] Hi Folks, Kindly help me with the keyword / command to estimate the localization of molecular orbitals by Pipek-Mezey method in Gaussian 09 package. Thanks, Selvaraj From owner-chemistry@ccl.net Wed Feb 6 14:11:00 2013 From: "Arun Manna arun.manna17|-|gmail.com" To: CCL Subject: CCL:G: Huzinaga Basis Set Message-Id: <-48178-130206135939-10656-LX5aV4xwimDbvA+RIKWjJQ],[server.ccl.net> X-Original-From: Arun Manna Content-Type: multipart/alternative; boundary=f46d042f911091908104d512ecd1 Date: Thu, 7 Feb 2013 00:29:21 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Manna [arun.manna17===gmail.com] --f46d042f911091908104d512ecd1 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I want to use the Huzinaga basis set in DFT code, gaussian09 for my system. I would like to use *14s10p5d & 17s13p6d* Huzinaga basis sets for some specific elements. Though I understand that, these numbers are the number of primitive basis functions, but, I do not know how to specify these in gaussian input file. Would anyone help me in defining these two basis sets for using in gaussian input file? Thank you in advance, With best regards, Arun -- Arun K Manna PhD Student, TSU, JNCASR, Bangalore - 560064, India --f46d042f911091908104d512ecd1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

I want to use the Huzinaga basis set in DFT code, gaussian= 09 for my system. I would like to use 14s10p5d & 17s13p6d Huzinaga basis sets for
some specific elements. Though I understand that, these numbers are the num= ber of primitive basis functions, but, I do not know how to specify these i= n gaussian input file.
Would anyone help me in defining these two basis = sets for using in gaussian input file?

Thank you in advance,

With best regards,
Arun

--
Arun K Manna
PhD Student, TSU, JNCASR,
Bangalore - 5600= 64, India
--f46d042f911091908104d512ecd1-- From owner-chemistry@ccl.net Wed Feb 6 20:14:01 2013 From: "Cory Pye cpye_._ap.smu.ca" To: CCL Subject: CCL:G: Huzinaga Basis Set Message-Id: <-48179-130206201049-377-4rueGL44kDMmBcaj4lb2XA!=!server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 6 Feb 2013 21:23:43 -0400 (AST) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye|a|ap.smu.ca] Arun, The answer depends on how you want to contract the basis sets, and I don't have enough information to make this determination. Based on my experience with these basis sets, you are probably trying to use the 14s10p5d primitive set. In a minimal basis set, the contraction pattern would be 5333/433/5, most likely. This tells me you are probably trying to model an element between Sc-Kr. If you wanted to improve the basis set, you could partially decontract it to make a split valence basis set, as 53321/4321/41, where the exponents are arranged from largest to smallest. Huzinaga also supplies a recommended set of exponents for polarization functions in his book. For example, the 4333/433/4 As basis set looks something like this. with for example B3LYP/gen in the route line. AS 0 S 4 1.00 15860.364 0.0171048 2391.2232 0.1200249 542.23120 0.4378747 146.00269 0.5576566 S 3 1.00 219.08007 -.1096535 24.437631 0.6475717 10.206970 0.4248194 S 3 1.00 18.744848 -.2334702 3.1047892 0.7294911 1.2970598 0.4044278 S 3 1.00 1.8301844 -.1924620 0.28147770 0.6866084 0.10437810 ???? P 4 1.00 670.45052 0.0275156 157.17065 0.1794001 48.639537 0.5052466 16.532308 0.4576592 P 3 1.00 7.4556466 0.3248901 2.9185276 0.5568808 1.1701325 0.2280292 P 3 1.00 0.17189969 0.5495546 0.44648872 0.3297273 0.06621832 ???? D 4 1.00 49.802186 0.0618851 13.722924 0.2858504 4.3622725 0.5264330 1.3044304 0.4103582 **** where the ???? refers to values that I don't have access to at the moment. After splitting and adding an extra D-type function, it looks like AS 0 S 4 1.00 15860.364 0.0171048 2391.2232 0.1200249 542.23120 0.4378747 146.00269 0.5576566 S 3 1.00 219.08007 -.1096535 24.437631 0.6475717 10.206970 0.4248194 S 3 1.00 18.744848 -.2334702 3.1047892 0.7294911 1.2970598 0.4044278 S 2 1.00 <---- 1.8301844 -.1924620 0.28147770 0.6866084 S 1 1.00 <---- 0.10437810 1.000000 P 4 1.00 670.45052 0.0275156 157.17065 0.1794001 48.639537 0.5052466 16.532308 0.4576592 P 3 1.00 7.4556466 0.3248901 2.9185276 0.5568808 1.1701325 0.2280292 P 2 1.00 <---- 0.17189969 0.5495546 0.44648872 0.3297273 P 1 1.00 <---- 0.06621832 1.000000 SP 1 1.00 0.019 1.000000 1.000000 D 4 1.00 49.802186 0.0618851 13.722924 0.2858504 4.3622725 0.5264330 1.3044304 0.4103582 D 1 1.00 <---- 0.2930000 1.000000 The <--- denotes areas that you should pay particular attention to when splitting the basis set or addinf the extra function. We don't bother to split the d-function as it is considered part of the core, but you probably would split this for the transition metals. We did add a d-type polarization function here. we also added an sp-type diffuse function as well. Note that the S and P contraction coefficients are specified in the same line. The whole input would look like, for example for arsine ---- %chk=AsH3 #n B3lyp/gen FOpt=(CalcFC,z-matrix) Freq AsH3 0 1 As X*1 As 1.0 H1 As H1As X*1 H1AsX H2 As H1As X*1 H1AsX H1 120.0 H3 As H1As X*1 H1AsX H1 -120.0 H1As=1.3 H1AsX=127.0 **** H 0 6-31G <----if you are using the canned basis sets for H. **** On Thu, 7 Feb 2013, Arun Manna arun.manna17|-|gmail.com wrote: > Dear All, > > I want to use the Huzinaga basis set in DFT code, gaussian09 for my system. > I would like to use *14s10p5d & 17s13p6d* Huzinaga basis sets for > some specific elements. Though I understand that, these numbers are the > number of primitive basis functions, but, I do not know how to specify > these in gaussian input file. > Would anyone help me in defining these two basis sets for using in gaussian > input file? > > Thank you in advance, > > With best regards, > Arun > > -- > Arun K Manna > PhD Student, TSU, JNCASR, > Bangalore - 560064, India > ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye]=[crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) From owner-chemistry@ccl.net Wed Feb 6 22:41:00 2013 From: "Arun Manna arun.manna17*gmail.com" To: CCL Subject: CCL:G: Huzinaga Basis Set Message-Id: <-48180-130206223602-19114-U49d8D+91G0BKszqQcBcmA]~[server.ccl.net> X-Original-From: Arun Manna Content-Type: multipart/alternative; boundary=f46d04388ddff1308904d51a2382 Date: Thu, 7 Feb 2013 09:05:55 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Manna [arun.manna17_._gmail.com] --f46d04388ddff1308904d51a2382 Content-Type: text/plain; charset=ISO-8859-1 Dear Cory C. Pye, Thank you for your reply containing detained basis set description, which really helps me to understand certain things. But, still I have confusions in constructing basis sets for my system, where, I have "Se" as chemical elements with few other elements too. From literature, I have found that, the Huzinaga basis sets, such as 14s10p5d & 17s13p6d are best for the Se atoms (although they did not mention about the contraction pattern). So, I would like to use these two basis sets for my systems. I try to understand your basis set description for the As element that described in your reply. I have few queries for describing basis sets: 1) How to you get these coefficients for each block? Is there any database which provides these coefficients? You have pointed out a book by S. Huzinaga for the extra polarization. Are these coefficients are taken from this book. Unfortunately, I do not have access to this book. So, is there any alternative source which helps for constructing these basis sets coefficients. 2) If I want to use your described basis set for Se, what are the changes to be carried out in your basis set description of As element? 3) What would be the changes in the basis set description between 14s10p5d & 17s13p6d Huzinaga basis sets? It would be great help if you can provide me these basis sets for Se arom or helping me in constructing these basis sets from scratch. Thank you once again for your help. With best regards, Arun On Thu, Feb 7, 2013 at 6:53 AM, Cory Pye cpye_._ap.smu.ca < owner-chemistry:ccl.net> wrote: > > Sent to CCL by: Cory Pye [cpye|a|ap.smu.ca] > Arun, > > The answer depends on how you want to contract the basis sets, and I don't > have enough information to make this determination. > > Based on my experience with these basis sets, you are probably trying to > use > the 14s10p5d primitive set. In a minimal basis set, the contraction pattern > would be 5333/433/5, most likely. This tells me you are probably trying to > model an element between Sc-Kr. If you wanted to improve the basis set, you > could partially decontract it to make a split valence basis set, as > 53321/4321/41, where the exponents are arranged from largest to smallest. > Huzinaga also supplies a recommended set of exponents for polarization > functions in his book. > > For example, the 4333/433/4 As basis set looks something like this. > with for example B3LYP/gen in the route line. > > AS 0 > S 4 1.00 > 15860.364 0.0171048 > 2391.2232 0.1200249 > 542.23120 0.4378747 > 146.00269 0.5576566 > S 3 1.00 > 219.08007 -.1096535 > 24.437631 0.6475717 > 10.206970 0.4248194 > S 3 1.00 > 18.744848 -.2334702 > 3.1047892 0.7294911 > 1.2970598 0.4044278 > S 3 1.00 > 1.8301844 -.1924620 > 0.28147770 0.6866084 > 0.10437810 ???? > P 4 1.00 > 670.45052 0.0275156 > 157.17065 0.1794001 > 48.639537 0.5052466 > 16.532308 0.4576592 > P 3 1.00 > 7.4556466 0.3248901 > 2.9185276 0.5568808 > 1.1701325 0.2280292 > P 3 1.00 > 0.17189969 0.5495546 > 0.44648872 0.3297273 > 0.06621832 ???? > D 4 1.00 > 49.802186 0.0618851 > 13.722924 0.2858504 > 4.3622725 0.5264330 > 1.3044304 0.4103582 > **** > > where the ???? refers to values that I don't have access to at the moment. > After splitting and adding an extra D-type function, it looks like > > > AS 0 > S 4 1.00 > 15860.364 0.0171048 > 2391.2232 0.1200249 > 542.23120 0.4378747 > 146.00269 0.5576566 > S 3 1.00 > 219.08007 -.1096535 > 24.437631 0.6475717 > 10.206970 0.4248194 > S 3 1.00 > 18.744848 -.2334702 > 3.1047892 0.7294911 > 1.2970598 0.4044278 > S 2 1.00 <---- > 1.8301844 -.1924620 > 0.28147770 0.6866084 > S 1 1.00 <---- > 0.10437810 1.000000 > P 4 1.00 > 670.45052 0.0275156 > 157.17065 0.1794001 > 48.639537 0.5052466 > 16.532308 0.4576592 > P 3 1.00 > 7.4556466 0.3248901 > 2.9185276 0.5568808 > 1.1701325 0.2280292 > P 2 1.00 <---- > 0.17189969 0.5495546 > 0.44648872 0.3297273 > P 1 1.00 <---- > 0.06621832 1.000000 > SP 1 1.00 > 0.019 1.000000 1.000000 > D 4 1.00 > 49.802186 0.0618851 > 13.722924 0.2858504 > 4.3622725 0.5264330 > 1.3044304 0.4103582 > D 1 1.00 <---- > 0.2930000 1.000000 > > > The <--- denotes areas that you should pay particular attention to when > splitting the basis set or addinf the extra function. > We don't bother to split the d-function as it is considered part of the > core, > but you probably would split this for the transition metals. We did add a > d-type polarization function here. we also added an sp-type diffuse > function as > well. Note that the S and P contraction coefficients are specified in the > same > line. > > The whole input would look like, for example for arsine > > ---- > %chk=AsH3 > #n B3lyp/gen FOpt=(CalcFC,z-matrix) Freq > > AsH3 > > 0 1 > As > X*1 As 1.0 > H1 As H1As X*1 H1AsX > H2 As H1As X*1 H1AsX H1 120.0 > H3 As H1As X*1 H1AsX H1 -120.0 > > H1As=1.3 > H1AsX=127.0 > > > **** > H 0 > 6-31G <----if you are using the canned basis sets for H. > **** > > > > On Thu, 7 Feb 2013, Arun Manna arun.manna17|-|gmail.com wrote: > > > Dear All, > > > > I want to use the Huzinaga basis set in DFT code, gaussian09 for my > system. > > I would like to use *14s10p5d & 17s13p6d* Huzinaga basis sets for > > some specific elements. Though I understand that, these numbers are the > > number of primitive basis functions, but, I do not know how to specify > > these in gaussian input file. > > Would anyone help me in defining these two basis sets for using in > gaussian > > input file? > > > > Thank you in advance, > > > > With best regards, > > Arun > > > > -- > > Arun K Manna > > PhD Student, TSU, JNCASR, > > Bangalore - 560064, India > > > > ************* ! Dr. Cory C. Pye > ***************** ! Associate Professor > *** ** ** ** ! Theoretical and Computational Chemistry > ** * **** ! Department of Chemistry, Saint Mary's University > ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 > ** * * ! cpye,,crux.stmarys.ca > http://apwww.stmarys.ca/~cpye > *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 > ***************** ! > ************* ! Les Hartree-Focks (Apologies to Montreal Canadien > Fans)> > > -- Arun K Manna PhD Student, TSU, JNCASR, Bangalore - 560064, India --f46d04388ddff1308904d51a2382 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0Dear Cory C. Pye,

=A0Thank you for your reply containing detained= basis set description, which really helps me to understand certain things.=
=A0But, still I have confusions in constructing basis sets for my syst= em, where, I have "Se" as chemical elements with few other=A0 =A0elements too. From literature, I have found that, the Huzinaga basis set= s, such as 14s10p5d & 17s13p6d are best for the Se=A0
=A0atoms (alt= hough they did not mention about the contraction pattern). So, I would like= to use these two basis sets for my systems.
=A0I try to understand your basis set description for the As element that d= escribed in your reply. I have few queries for describing basis sets:
1)= How to you get these coefficients for each block? Is there any database wh= ich provides these coefficients? You have pointed out a book by S. Huzinaga= for the extra polarization. Are these coefficients are taken from this boo= k. Unfortunately, I do not have access to this book. So, is there any alter= native source which helps for constructing these basis sets coefficients. 2) If I want to use your described basis set for Se, what are the changes t= o be carried out in your basis set description of As element?
3) What wo= uld be the changes in the basis set description between 14s10p5d & 17s1= 3p6d Huzinaga basis sets?

It would be great help if you can provide me these basis sets for Se ar= om or helping me in constructing these basis sets from scratch.

Than= k you once again for your help.

With best regards,
Arun


=A0
On Thu, Feb 7, 2013 at 6:53 AM, Cory = Pye cpye_._ap.smu.ca <= ;owner-chemist= ry:ccl.net> wrote:

Sent to CCL by: Cory Pye [cpye|a|ap.smu.ca]
Arun,

The answer depends on how you want to contract the basis sets, and I don= 9;t have enough information to make this determination.

Based on my experience with these basis sets, you are probably trying to us= e
the 14s10p5d primitive set. In a minimal basis set, the contraction pattern=
would be 5333/433/5, most likely. This tells me you are probably trying to<= br> model an element between Sc-Kr. If you wanted to improve the basis set, you=
could partially decontract it to make a split valence basis set, as
53321/4321/41, where the exponents are arranged from largest to smallest. Huzinaga also supplies a recommended set of exponents for polarization
functions in his book.

For example, the 4333/433/4 As basis set looks something like this.
with for example B3LYP/gen in the route line.

AS =A0 0
=A0S =A0 4 =A01.00
=A0 =A0 =A0 =A0 15860.364 =A0 =A0 =A00.0171048
=A0 =A0 =A0 =A0 2391.2232 =A0 =A0 =A00.1200249
=A0 =A0 =A0 =A0 542.23120 =A0 =A0 =A00.4378747
=A0 =A0 =A0 =A0 146.00269 =A0 =A0 =A00.5576566
=A0S =A0 3 =A01.00
=A0 =A0 =A0 =A0 219.08007 =A0 =A0 =A0-.1096535
=A0 =A0 =A0 =A0 24.437631 =A0 =A0 =A00.6475717
=A0 =A0 =A0 =A0 10.206970 =A0 =A0 =A00.4248194
=A0S =A0 3 =A01.00
=A0 =A0 =A0 =A0 18.744848 =A0 =A0 =A0-.2334702
=A0 =A0 =A0 =A0 3.1047892 =A0 =A0 =A00.7294911
=A0 =A0 =A0 =A0 1.2970598 =A0 =A0 =A00.4044278
=A0S =A0 3 =A01.00
=A0 =A0 =A0 =A0 1.8301844 =A0 =A0 =A0-.1924620
=A0 =A0 =A0 =A0 0.28147770 =A0 =A0 0.6866084
=A0 =A0 =A0 =A0 0.10437810 =A0 =A0 ????
=A0P =A0 4 =A01.00
=A0 =A0 =A0 =A0 670.45052 =A0 =A0 =A00.0275156
=A0 =A0 =A0 =A0 157.17065 =A0 =A0 =A00.1794001
=A0 =A0 =A0 =A0 48.639537 =A0 =A0 =A00.5052466
=A0 =A0 =A0 =A0 16.532308 =A0 =A0 =A00.4576592
=A0P =A0 3 =A01.00
=A0 =A0 =A0 =A0 7.4556466 =A0 =A0 =A00.3248901
=A0 =A0 =A0 =A0 2.9185276 =A0 =A0 =A00.5568808
=A0 =A0 =A0 =A0 1.1701325 =A0 =A0 =A00.2280292
=A0P =A0 3 =A01.00
=A0 =A0 =A0 =A0 0.17189969 =A0 =A0 0.5495546
=A0 =A0 =A0 =A0 0.44648872 =A0 =A0 0.3297273
=A0 =A0 =A0 =A0 0.06621832 =A0 =A0 ????
=A0D =A0 4 =A01.00
=A0 =A0 =A0 =A0 49.802186 =A0 =A0 =A00.0618851
=A0 =A0 =A0 =A0 13.722924 =A0 =A0 =A00.2858504
=A0 =A0 =A0 =A0 4.3622725 =A0 =A0 =A00.5264330
=A0 =A0 =A0 =A0 1.3044304 =A0 =A0 =A00.4103582
****

where the ???? refers to values that I don't have access to at the mome= nt.
After splitting and adding an extra D-type function, it looks like


AS =A0 0
=A0S =A0 4 =A01.00
=A0 =A0 =A0 =A0 15860.364 =A0 =A0 =A00.0171048
=A0 =A0 =A0 =A0 2391.2232 =A0 =A0 =A00.1200249
=A0 =A0 =A0 =A0 542.23120 =A0 =A0 =A00.4378747
=A0 =A0 =A0 =A0 146.00269 =A0 =A0 =A00.5576566
=A0S =A0 3 =A01.00
=A0 =A0 =A0 =A0 219.08007 =A0 =A0 =A0-.1096535
=A0 =A0 =A0 =A0 24.437631 =A0 =A0 =A00.6475717
=A0 =A0 =A0 =A0 10.206970 =A0 =A0 =A00.4248194
=A0S =A0 3 =A01.00
=A0 =A0 =A0 =A0 18.744848 =A0 =A0 =A0-.2334702
=A0 =A0 =A0 =A0 3.1047892 =A0 =A0 =A00.7294911
=A0 =A0 =A0 =A0 1.2970598 =A0 =A0 =A00.4044278
=A0S =A0 2 =A01.00 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 <----
=A0 =A0 =A0 =A0 1.8301844 =A0 =A0 =A0-.1924620
=A0 =A0 =A0 =A0 0.28147770 =A0 =A0 0.6866084
=A0S =A0 1 =A01.00 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 <----
=A0 =A0 =A0 =A0 0.10437810 =A0 =A0 1.000000
=A0P =A0 4 =A01.00
=A0 =A0 =A0 =A0 670.45052 =A0 =A0 =A00.0275156
=A0 =A0 =A0 =A0 157.17065 =A0 =A0 =A00.1794001
=A0 =A0 =A0 =A0 48.639537 =A0 =A0 =A00.5052466
=A0 =A0 =A0 =A0 16.532308 =A0 =A0 =A00.4576592
=A0P =A0 3 =A01.00
=A0 =A0 =A0 =A0 7.4556466 =A0 =A0 =A00.3248901
=A0 =A0 =A0 =A0 2.9185276 =A0 =A0 =A00.5568808
=A0 =A0 =A0 =A0 1.1701325 =A0 =A0 =A00.2280292
=A0P =A0 2 =A01.00 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 <----
=A0 =A0 =A0 =A0 0.17189969 =A0 =A0 0.5495546
=A0 =A0 =A0 =A0 0.44648872 =A0 =A0 0.3297273
=A0P =A0 1 =A01.00 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 <----
=A0 =A0 =A0 =A0 0.06621832 =A0 =A0 1.000000
=A0SP =A01 =A01.00
=A0 =A0 =A0 =A0 0.019 =A0 =A0 =A0 =A0 =A01.000000 =A0 =A0 =A01.000000
=A0D =A0 4 =A01.00
=A0 =A0 =A0 =A0 49.802186 =A0 =A0 =A00.0618851
=A0 =A0 =A0 =A0 13.722924 =A0 =A0 =A00.2858504
=A0 =A0 =A0 =A0 4.3622725 =A0 =A0 =A00.5264330
=A0 =A0 =A0 =A0 1.3044304 =A0 =A0 =A00.4103582
=A0D =A0 1 =A01.00 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 <----
=A0 =A0 =A0 =A0 0.2930000 =A0 =A0 =A01.000000


The <--- denotes areas that you should pay particular attention to when<= br> splitting the basis set or addinf the extra function.
We don't bother to split the d-function as it is considered part of the= core,
but you probably would split this for the transition metals. We did add a d-type polarization function here. we also added an sp-type diffuse functio= n as
well. Note that the S and P contraction coefficients are specified in the s= ame
line.

The whole input would look like, for example for arsine

----
%chk=3DAsH3
#n B3lyp/gen FOpt=3D(CalcFC,z-matrix) Freq

AsH3

=A00 1
As
X*1 As 1.0
H1 =A0As H1As =A0X*1 =A0 H1AsX
H2 =A0As H1As =A0X*1 =A0 H1AsX =A0 =A0H1 =A0 120.0
H3 =A0As H1As =A0X*1 =A0 H1AsX =A0 =A0H1 =A0-120.0

H1As=3D1.3
H1AsX=3D127.0

<insert basis set for arsenic here>
****
H 0
6-31G =A0 <----if you are using the canned basis sets for H.
****



On Thu, 7 Feb 2013, Arun Manna arun.manna17|-|gmail.com wrote:

> Dear All,
>
> I want to use the Huzinaga basis set in DFT code, gaussian09 for my sy= stem.
> I would like to use *14s10p5d & 17s13p6d* Huzinaga basis set= s for
> some specific elements. Though I understand that, th= ese numbers are the
> number of primitive basis functions, but, I do not know how to specify=
> these in gaussian input file.
> Would anyone help me in defining these two basis sets for using in gau= ssian
> input file?
>
> Thank you in advance,
>
> With best regards,
> Arun
>
> --
> Arun K Manna
> PhD Student, TSU, JNCASR,
> Bangalore - 560064, India
>

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--
Arun K Manna
PhD Stu= dent, TSU, JNCASR,
Bangalore - 560064, India
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