From owner-chemistry@ccl.net Mon May 2 08:19:01 2016 From: "Jan Jensen compchemhighlights : gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: April issue Message-Id: <-52165-160502040348-32210-6WziWYjpjAt+wlQwOjnxgQ^_^server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=94eb2c0478e04c018b0531d76ecb Date: Mon, 2 May 2016 10:03:41 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights[A]gmail.com] --94eb2c0478e04c018b0531d76ecb Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The April issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach, David Bowler, and and Jan Jensen: Diels=E2=80=93Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions Consistent structures and interactions by density functional theory with small atomic orbital basis sets Biphenalenylidene: Isolation and Characterization of the Reactive Intermediate on the Decomposition Pathway of Phenalenyl Radical Nitrone Cycloadditions of 1,2-Cyclohexadiene Reproducibility in density functional theory calculations of solids Coronene-Containing N-Heteroarenes: 13 Rings in a Row Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --94eb2c0478e04c018b0531d76ecb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The April issue of=C2=A0Computational C= hemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that identifies the most importa= nt papers in computational and theoretical chemistry published in the last = 1-2 years. CCH is not affiliated with any publisher: it is a free resource = run by scientists for scientists.=C2=A0Yo= u can read more about it here.


Table of content for this issue features contributions f= rom CCH editors Steven Bachrach, David Bowler, and and Jan Jensen:


Diels= =E2=80=93Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetraz= ines: The Roles of Geometrical Distortions and Orbital Interactions

=




Repro= ducibility in density functional theory calculations of solids


Coronene-Containing N-Heteroarenes: 13 Rings in a Row


Interes= ted in more?=C2=A0There are many ways to subscribe to CCH updates.


Also, for your daily computational= chemistry fix subscribe to=C2=A0Computational Chemistry Daily


--94eb2c0478e04c018b0531d76ecb-- From owner-chemistry@ccl.net Mon May 2 12:35:01 2016 From: "Igors Mihailovs igors.mihailovs0() gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52166-160502093131-13123-uOko+x2B0wxBIJep1HWuVw:server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a1144041e6375560531dc02f5 Date: Mon, 2 May 2016 16:31:06 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0]~[gmail.com] --001a1144041e6375560531dc02f5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear all, In case anybody is intrigued by what was actual reason of Reeta Felscia's trouble with Gaussian and computing second hyperpolarizability... It was eventually found out that ability to do that was added to Gaussian 09 only in Revision B, while Reeta has only Revision A. And that's all... Personally I am confused by what is the purpose of Polar=3D(DCSHG,Cubic) in Revision A; maybe it was that feature *in development*. With best wishes, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia 2016-04-30 20:36 GMT+03:00 Reeta Felscia felsciadavidphy###gmail.com < owner-chemistry^^^ccl.net>: > Thank you Igors Mihailovs. > > > On Sat, Apr 30, 2016 at 11:02 PM, Reeta Felscia < > felsciadavidphy]|[gmail.com> wrote: > >> Dear all, >> Please don't confuse second order hyperpolarizability with >> hexadecapole moment. Both are different parameters. For clear idea, plea= se >> have a look at this paper. >> "Electric quadrupole and hexadecapole moment, dipole polarizability and >> hyperpolarizability of the copper tetramer (Cu4) from pseudopotential >> calculations and a comparison with all-electron ab initio results" >> >> >> On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igors.mihailovs0[] >> gmail.com wrote: >> >>> Dear Reeta, >>> >>> There was some time ago discussion about whether hexadecapole moment >>> corresponds to second hyperpolarizability. Personally I am not physicis= t by >>> education, but what I know is that we usually use =CE=B1, =CE=B2,=CE=B3= and so on from >>> Taylor series of DIPOLAR electric field, namely =CE=BC_(i, total) =3D = =CE=BC_(i,0) + >>> =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE= =B3_ijkl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6 >>> >>> Returning to Your question itself, Gaussian prints out three different = =CE=B3 >>> tensors, static one (15 unique components), that for dc Kerr effect (36 >>> unique components) and for EFISHG (52 unique components). These numbers >>> follow from field symmetry: in the first case, all frequencies are zero= s, >>> so one can cycle by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy= =3D =CE=B3_xyzx =3D >>> =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_= zxxy. In the second case, only two >>> last frequencies are 0, whereas first two differ only by sign (directio= n). >>> Therefore, you can swap ij and you can swap kl, but not anything involv= ing >>> both these groups. For example, =CE=B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_= zxzy =3D =CE=B3_xzzy. For >>> EFISH, only j and k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but= =CE=B3_zxxz has no >>> pair. In the most general case, there are 3^4 =3D 81 tensor component (= of >>> course). >>> Gaussian initially prints all that stuff for input orientation, and the= n >>> for dipole orientation (molecule is rotated so that the dipole moment l= ies >>> on z axis). In the beginning of each output, there is printed isotropic >>> parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + =CE=B3_ij= ji + =CE=B3_ijij). This is one >>> usually discussed in publications of NLO topic. >>> That is what I have dug out up to now, and I am actually also looking >>> for some deeper analysis of Gaussian second hyperpolarizability output.= .. >>> >>> With best wishes, >>> Igors Mihailovs (engineer / PhD student) >>> Institute of Solid State Physics >>> University of Latvia >>> >>> >>> >> > --001a1144041e6375560531dc02f5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,

In case anybody is intrigued b= y what was actual reason of Reeta Felscia's trouble with Gaussian and c= omputing second hyperpolarizability... It was eventually found out that abi= lity to do that was added to Gaussian 09 only in Revision B, while Reeta ha= s only Revision A. And that's all...
Personally I am confused by wha= t is the purpose of Polar=3D(DCSHG,Cubic) in Revision A; maybe it was that = feature *in development*.

<= div>
<= div>
With best wishes,
Igors Mihailovs (engineer / = PhD student)
Institute of Solid State Physics
U= niversity of Latvia

<= /div>

2016-04-30 20:36 GMT+03:00 Reeta Felscia fel= sciadavidphy###gmail.com <owner-che= mistry^^^ccl.net>:
Thank you=C2=A0Igors Mihailovs.=C2=A0


<= /h3>


On Sat, Apr 3= 0, 2016 at 11:02 PM, Reeta Felscia <felsciadavidphy]|[gmail.co= m> wrote:
Dear all,
=C2= =A0 =C2=A0 =C2=A0 Please don't confuse second order hyperpolarizability= with hexadecapole moment. Both are different parameters. For clear idea, p= lease have a look at this paper.=C2=A0
"Electric quadrupole = and hexadecapole moment, dipole polarizability and hyperpolarizability of t= he copper tetramer (Cu4) from pseudopotential calculations and a comparison= with all-electron ab initio results"


On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igors.mihailovs= 0[]gmail.com <owner-chemistry]|[ccl.net> wrote:
Dear Reeta,
There was some time ago discussion about whether hexadecapole = moment corresponds to second hyperpolarizability. Personally I am not physi= cist by education, but what I know is that we usually use =CE=B1, =CE=B2,= =CE=B3 and so on from Taylor series of DIPOLAR electric field, namely =CE= =BC_(i, total) =3D =CE=BC_(i,0) + =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2= =B7E_j=C2=B7E_k + =CE=A3 =CE=B3_ijkl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6=

Returning to Your question itself, Gaussian print= s out three different =CE=B3 tensors, static one (15 unique components), th= at for dc Kerr effect (36 unique components) and for EFISHG (52 unique comp= onents). These numbers follow from field symmetry: in the first case, all f= requencies are zeros, so one can cycle by all indices ijkl; e.g., =CE=B3_xx= yz =3D =CE=B3_xxzy =3D =CE=B3_xyzx =3D =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE= =B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_zxxy. In the second case, only two last= frequencies are 0, whereas first two differ only by sign (direction). Ther= efore, you can swap ij and you can swap kl, but not anything involving both= these groups. For example, =CE=B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_zxzy =3D= =CE=B3_xzzy. For EFISH, only j and k are switchable, so =CE=B3_yyzz =3D = =CE=B3_yzyz, but =CE=B3_zxxz has no pair. In the most general case, there a= re 3^4 =3D 81 tensor component (of course).
Gaussian initially pr= ints all that stuff for input orientation, and then for dipole orientation = (molecule is rotated so that the dipole moment lies on z axis). In the begi= nning of each output, there is printed isotropic parallel component =CE=B3_= || =3D 1/15 * =CE=A3 (=CE=B3_iijj + =CE=B3_ijji + =CE=B3_ijij). This is one= usually discussed in publications of NLO topic.
That is what I h= ave dug out up to now, and I am actually also looking for some deeper analy= sis of Gaussian second hyperpolarizability output...

With best wishes,
Igors Mihailov= s (engineer / PhD student)
Institute of Solid State Physics
University of Latvia





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