From owner-chemistry@ccl.net Fri Nov 16 04:02:00 2012 From: "Vincent Xianlong Wang xloongw.]^[.yahoo.com" To: CCL Subject: CCL:G: CC:: spherical Gaussian type orbitals Message-Id: <-47879-121116035917-12943-A8EkbBD9/gMINN3xCPEd1g]^[server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Type: multipart/alternative; boundary="964269512-1538453597-1353056351=:16084" Date: Fri, 16 Nov 2012 00:59:11 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw]^[yahoo.com] --964269512-1538453597-1353056351=:16084 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Colleagues,=A0=0A=0A=0ASpherical Gaussian-type orbitals are of the fol= lowing form:=0AA f_n(r^2) exp(-alpha r^2) Y_lm(R)=0Awhere A is the normaliz= ation constant, f_n is typical in the form of r^(2n) and Y_lm is the solid = harmonic. =A0=0AI am interested to know if these orbitals are used in some = general purpose quantum chemical software packages?=0AThanks.=A0=0A=0AXianl= ong --964269512-1538453597-1353056351=:16084 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

Spherical Gaussian-type orbitals are of the following form:

<= div style=3D"color: rgb(0, 0, 0); font-size: 13.33px; font-family: "De= jaVu Serif"; background-color: transparent; font-style: normal;">A f_n= (r^2) exp(-alpha r^2) Y_lm(R)

where A is the normalization constant, f_n i= s typical in the form of r^(2n) and Y_lm is the solid harmonic.

I am interested to know if these orbitals are used in some general= purpose quantum chemical software packages?

Thanks.

Xianlong= --964269512-1538453597-1353056351=:16084-- From owner-chemistry@ccl.net Fri Nov 16 06:28:00 2012 From: "Joop van Lenthe j.h.vanlenthe---uu.nl" To: CCL Subject: CCL:G: CC:: spherical Gaussian type orbitals Message-Id: <-47880-121116062559-29792-oZbn+92gvY/JnVCBy2e6ag:-:server.ccl.net> X-Original-From: Joop van Lenthe Content-Type: multipart/alternative; boundary="Apple-Mail=_7769BC48-B95D-4705-B068-013B8439CC4F" Date: Fri, 16 Nov 2012 12:25:44 +0100 Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\)) Sent to CCL by: Joop van Lenthe [j.h.vanlenthe ~~ uu.nl] --Apple-Mail=_7769BC48-B95D-4705-B068-013B8439CC4F Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Sure in GAUSSIAN and also GAMESS-UK and othersers Joop On 16/11/2012, at 9:59 AM, "Vincent Xianlong Wang xloongw.{:}.yahoo.com" = wrote: > Dear Colleagues,=20 >=20 > Spherical Gaussian-type orbitals are of the following form: > A f_n(r^2) exp(-alpha r^2) Y_lm(R) > where A is the normalization constant, f_n is typical in the form of = r^(2n) and Y_lm is the solid harmonic. =20 > I am interested to know if these orbitals are used in some general = purpose quantum chemical software packages? > Thanks.=20 >=20 > Xianlong --Apple-Mail=_7769BC48-B95D-4705-B068-013B8439CC4F Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=iso-8859-1 Sure in GAUSSIAN and also GAMESS-UK and othersers

Joop

On 16/11/2012, at 9:59 AM, "Vincent Xianlong Wang xloongw.{:}.yahoo.com" <owner-chemistry{:}ccl.net> wrote:

Dear Colleagues,

Spherical Gaussian-type orbitals are of the following form:
A f_n(r^2) exp(-alpha r^2) Y_lm(R)
where A is the normalization constant, f_n is typical in the form of r^(2n) and Y_lm is the solid harmonic.
I am interested to know if these orbitals are used in some general purpose quantum chemical software packages?
Thanks.

Xianlong

--Apple-Mail=_7769BC48-B95D-4705-B068-013B8439CC4F-- From owner-chemistry@ccl.net Fri Nov 16 07:06:00 2012 From: "Jussi Lehtola jussi.lehtola{}helsinki.fi" To: CCL Subject: CCL:G: CC:: spherical Gaussian type orbitals Message-Id: <-47881-121116063614-321-+WSWHe8948LaxGxHYwkEqg!=!server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 16 Nov 2012 13:36:00 +0200 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola-#-helsinki.fi] On Fri, 16 Nov 2012 00:59:11 -0800 (PST) "Vincent Xianlong Wang xloongw.]|[.yahoo.com" wrote: > Dear Colleagues, > > > Spherical Gaussian-type orbitals are of the following form: > A f_n(r^2) exp(-alpha r^2) Y_lm(R) > where A is the normalization constant, f_n is typical in the form of > r^(2n) and Y_lm is the solid harmonic. I am interested to know if > these orbitals are used in some general purpose quantum chemical > software packages? Thanks. Most quantum chemistry software packages that use a Gaussian type basis use solid harmonics to represent the angular part, e.g. Gaussian, PSI3, NWChem, cfour, etc. The basis functions are then of the form phi(r) = N(alpha, l) r^l exp(-alpha r^2) Y_{lm} (r) where N is a normalization factor, alpha is the Gaussian exponent and l and m are the angular momentum and its z component. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola]|[helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola]|[helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Nov 16 10:28:00 2012 From: "Tarique Moin Syed tarisyed,yahoo.com" To: CCL Subject: CCL: Gaussian error Message-Id: <-47882-121116102715-4950-WoMYcoEwn/qIriXhAHGkhg*server.ccl.net> X-Original-From: "Tarique Moin Syed" Date: Fri, 16 Nov 2012 10:27:14 -0500 Sent to CCL by: "Tarique Moin Syed" [tarisyed,+,yahoo.com] Hello, I am trying to optimize a system consisting of copper-organo complex. I am following error just in the first run. ------------------------------------------------------ PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Illegal input to OneElI: NGrid= 1 NMatD= 1 NAtoms= 0. Error termination via Lnk1e in /usr/local/g09/l302.exe at Fri Nov 16 16 ----------------------------------------------------------- Thanks From owner-chemistry@ccl.net Fri Nov 16 16:49:00 2012 From: "Adam Tenderholt atenderholt-.-gmail.com" To: CCL Subject: CCL: Gaussian error Message-Id: <-47883-121116141945-13207-srHnOKG6H0Ny4oemO79SvQ^server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=e0cb4efe2f16e5cb5404cea1a584 Date: Fri, 16 Nov 2012 11:19:14 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt*|*gmail.com] --e0cb4efe2f16e5cb5404cea1a584 Content-Type: text/plain; charset=ISO-8859-1 Hi Tarique, You should provide more information. What commands are in your route section? Or even better, can you include an example input file that reproduced the problem? Adam On Fri, Nov 16, 2012 at 7:27 AM, Tarique Moin Syed tarisyed,yahoo.com < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: "Tarique Moin Syed" [tarisyed,+,yahoo.com] > Hello, > > I am trying to optimize a system consisting of copper-organo complex. I am > following error just in the first run. > ------------------------------------------------------ > PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. > PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. > Illegal input to OneElI: NGrid= 1 NMatD= 1 NAtoms= > 0. > Error termination via Lnk1e in /usr/local/g09/l302.exe at Fri Nov 16 16 > ----------------------------------------------------------- > > Thanks> > > --e0cb4efe2f16e5cb5404cea1a584 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Tarique,

You should provide more information. What co= mmands are in your route section? Or even better, can you include an exampl= e input file that reproduced the problem?

Adam

On Fri, Nov 16, 2012 at 7:27 AM, Tarique Moin Syed tarisyed,yahoo.com <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: "Tarique Moin Syed" [tarisyed,+,yahoo.com]
Hello,

I am trying to optimize a system consisting of copper-organo complex. I am = following error just in the first run.
------------------------------------------------------
PrsmSu: =A0requested number of processors reduced to: =A0 1 ShMem =A0 1 Lin= da.
=A0PrsmSu: =A0requested number of processors reduced to: =A0 3 ShMem =A0 1 = Linda.
=A0Illegal input to OneElI: =A0NGrid=3D =A0 =A0 =A0 =A0 =A0 1 NMatD=3D =A0 = =A0 =A0 =A0 =A0 1 NAtoms=3D =A0 =A0 =A0 =A0 =A0 0.
=A0Error termination via Lnk1e in /usr/local/g09/l302.exe at Fri Nov 16 16<= br> -----------------------------------------------------------

Thanks

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