From owner-chemistry@ccl.net Tue Jan 22 02:44:00 2013 From: "George Lefkidis lefkidis---physik.uni-kl.de" To: CCL Subject: CCL:G: 6D, 5D and complex numbers Message-Id: <-48105-130122024256-2135-U212J891jQQ4rfvMa3KbGQ!A!server.ccl.net> X-Original-From: "George Lefkidis" Date: Tue, 22 Jan 2013 02:42:54 -0500 Sent to CCL by: "George Lefkidis" [lefkidis#physik.uni-kl.de] Dear all, I have a question about the implementation of basis sets in ORCA (although my question pertains to other programs as well). I am somewhat confused about the 5D and 6D (and 7F and 10F etc.). I understand that 6D means Cartesian functions (xx, xy, etc), while (I think) 5D means spherical harmonics. If this is true then 5D are *complex* functions, and the matrix elements between them should be complex as well, as I would expect the HF coefficients (LCAO expansion coefficients). However quantum chemistry programs like ORCA, GAUSSIAN and GAMESS give *real* numbers for everything. I know it is possible to create real orbitals by combining the +m_l and -m_l. Gaussian, for example, cites H. B. Schlegel and M. J. Frisch, Transformation between Cartesian and Pure Spherical Harmonic Gaussians, Int. J. Quantum Chem., 54 (1995) 83-87, which claims to use Eq. (15). So, my question is, what do actually these programs do and how exactly am I to understand the MO coefficients? (I use my own codes on top of these software packages to calculate nonlinear magnetooptics and spin dynamics - up to now I always used 6D, now I got results from a collaborator in 5D and I need to ensure the correct nomenclature of D0, D+1, D-1, D+2 and D-2, etc.). Thank you all George From owner-chemistry@ccl.net Tue Jan 22 07:44:00 2013 From: "Patrick Pang skpang(-)ctimail.com" To: CCL Subject: CCL: parallel ORCA Message-Id: <-48106-130122074130-23125-/JcyxNyDOyNqXf9Ij34SvQ[a]server.ccl.net> X-Original-From: "Patrick Pang" Date: Tue, 22 Jan 2013 07:41:29 -0500 Sent to CCL by: "Patrick Pang" [skpang%x%ctimail.com] Dear all, Do you know how to run a job in parallel using ORCA and DeinoMPIWin? Are there any tutorial materials for teaching us this issue step by setp? Regards, Patrick From owner-chemistry@ccl.net Tue Jan 22 08:22:00 2013 From: "Susi Lehtola susi.lehtola(a)alumni.helsinki.fi" To: CCL Subject: CCL:G: 6D, 5D and complex numbers Message-Id: <-48107-130122035204-19598-QQFa5sCvBUKYVunZphKTMA]*[server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 22 Jan 2013 10:51:51 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola-#-alumni.helsinki.fi] On Tue, 22 Jan 2013 02:42:54 -0500 "George Lefkidis lefkidis---physik.uni-kl.de" wrote: > Sent to CCL by: "George Lefkidis" [lefkidis#physik.uni-kl.de] > Dear all, > > I have a question about the implementation of basis sets in ORCA > (although my question pertains to other programs as well). I am > somewhat confused about the 5D and 6D (and 7F and 10F etc.). I > understand that 6D means Cartesian functions (xx, xy, etc), while (I > think) 5D means spherical harmonics. If this is true then 5D are > *complex* functions, and the matrix elements between them should be > complex as well, as I would expect the HF coefficients (LCAO > expansion coefficients). Since we're often dealing with real orbitals, it's handy to use the spherical harmonics in the real form as well. http://en.wikipedia.org/wiki/Spherical_harmonics#Real_form Note that you're not losing any degrees of freedom with this kind of a rotation of the basis set. You still are able to expand complex functions with this kind of a basis set, you will just need complex coefficients. >However quantum chemistry programs like > ORCA, GAUSSIAN and GAMESS give *real* numbers for everything. I know > it is possible to create real orbitals by combining the +m_l and > -m_l. Gaussian, for example, cites H. B. Schlegel and M. J. Frisch, > Transformation between Cartesian and Pure Spherical Harmonic > Gaussians, Int. J. Quantum Chem., 54 (1995) 83-87, which claims to > use Eq. (15). So, my question is, what do actually these programs do > and how exactly am I to understand the MO coefficients? (I use my own > codes on top of these software packages to calculate nonlinear > magnetooptics and spin dynamics > - up to now I always used 6D, now I got results from a collaborator > in 5D and I need to ensure the correct nomenclature of D0, D+1, D-1, > D+2 and D-2, etc.). The integrals are always evaluated with respect to cartesian functions. However, since spherical harmonics are just polynomials on the sphere, you can also write them in terms of cartesian functions. http://en.wikipedia.org/wiki/Solid_harmonics#Spherical_harmonics_in_Cartesian_form Eqn (15) in the Schlegel-Frisch paper gives you the coefficient for x^l y^m z^n in the complex form of the spherical harmonics, and in the following paragraph they say that they actually use the real form. Now, the idea is that now that you know what cartesian terms contribute to which component of the spherical harmonics function, you can obtain the integrals with respect to the spherical harmonics basis set by weighing the cartesian integrals correspondingly. Most GTO programs use the above method to use spherical harmonics as the basis set, and MO coefficients are reported in terms of these. The D0, D+1, etc coefficients of Gaussian refer to the Y_{20}, Y_{21} etc coefficients. -- -------------------------------------------------------- Mr. Susi Lehtola, M. Sc. Doctoral Student susi.lehtola^-^alumni.helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Susi Lehtola, FM Tohtorikoulutettava susi.lehtola^-^alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Tue Jan 22 11:00:00 2013 From: "Georg Lefkidis lefkidis:-:physik.uni-kl.de" To: CCL Subject: CCL:G: AW: G: 6D, 5D and complex numbers Message-Id: <-48108-130122105906-11226-xhZUSBzW49HRM9djqi/3lg^-^server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Language: de Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 22 Jan 2013 16:58:50 +0100 MIME-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis]~[physik.uni-kl.de] Dear Susi, thank you for your reply, however, it does not really completely answer my question. If the coefficients refer to the spherical harmonics (which I also tend consider as the most probable) then the integrals between the atomic orbitals (which for instance Gaussian can print through IOP commands) should be complex as well. And this is not the case which is why I am perplexed... George -----Ursprüngliche Nachricht----- Von: owner-chemistry+lefkidis==physik.uni-kl.de(!)ccl.net [mailto:owner-chemistry+lefkidis==physik.uni-kl.de(!)ccl.net] Im Auftrag von Susi Lehtola susi.lehtola(a)alumni.helsinki.fi Gesendet: Dienstag, 22. Januar 2013 09:52 An: Lefkidis, Georg Betreff: CCL:G: 6D, 5D and complex numbers Sent to CCL by: Susi Lehtola [susi.lehtola-#-alumni.helsinki.fi] On Tue, 22 Jan 2013 02:42:54 -0500 "George Lefkidis lefkidis---physik.uni-kl.de" wrote: > Sent to CCL by: "George Lefkidis" [lefkidis#physik.uni-kl.de] Dear > all, > > I have a question about the implementation of basis sets in ORCA > (although my question pertains to other programs as well). I am > somewhat confused about the 5D and 6D (and 7F and 10F etc.). I > understand that 6D means Cartesian functions (xx, xy, etc), while (I > think) 5D means spherical harmonics. If this is true then 5D are > *complex* functions, and the matrix elements between them should be > complex as well, as I would expect the HF coefficients (LCAO expansion > coefficients). Since we're often dealing with real orbitals, it's handy to use the spherical harmonics in the real form as well. http://en.wikipedia.org/wiki/Spherical_harmonics#Real_form Note that you're not losing any degrees of freedom with this kind of a rotation of the basis set. You still are able to expand complex functions with this kind of a basis set, you will just need complex coefficients. >However quantum chemistry programs like ORCA, GAUSSIAN and GAMESS give >*real* numbers for everything. I know it is possible to create real >orbitals by combining the +m_l and -m_l. Gaussian, for example, cites >H. B. Schlegel and M. J. Frisch, Transformation between Cartesian and >Pure Spherical Harmonic Gaussians, Int. J. Quantum Chem., 54 (1995) >83-87, which claims to use Eq. (15). So, my question is, what do >actually these programs do and how exactly am I to understand the MO >coefficients? (I use my own codes on top of these software packages to >calculate nonlinear magnetooptics and spin dynamics > - up to now I always used 6D, now I got results from a collaborator >in 5D and I need to ensure the correct nomenclature of D0, D+1, D-1, > D+2 and D-2, etc.). The integrals are always evaluated with respect to cartesian functions. However, since spherical harmonics are just polynomials on the sphere, you can also write them in terms of cartesian functions. http://en.wikipedia.org/wiki/Solid_harmonics#Spherical_harmonics_in_Cartesian_form Eqn (15) in the Schlegel-Frisch paper gives you the coefficient for x^l y^m z^n in the complex form of the spherical harmonics, and in the following paragraph they say that they actually use the real form. Now, the idea is that now that you know what cartesian terms contribute to which component of the spherical harmonics function, you can obtain the integrals with respect to the spherical harmonics basis set by weighing the cartesian integrals correspondingly. Most GTO programs use the above method to use spherical harmonics as the basis set, and MO coefficients are reported in terms of these. The D0, D+1, etc coefficients of Gaussian refer to the Y_{20}, Y_{21} etc coefficients. -- -------------------------------------------------------- Mr. Susi Lehtola, M. Sc. Doctoral Student susi.lehtola^alumni.helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Susi Lehtola, FM Tohtorikoulutettava susi.lehtola^alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Ty puhelin: (0)9 191 50 632 --------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jan 22 11:35:00 2013 From: "kamel kamel_mansouri**yahoo.fr" To: CCL Subject: CCL: E-Dragon error Message-Id: <-48109-130122100249-24570-wR2FLlEDys+6UWMOUs9QOA/a\server.ccl.net> X-Original-From: kamel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 22 Jan 2013 16:02:34 +0100 MIME-Version: 1.0 Sent to CCL by: kamel [kamel_mansouri%%yahoo.fr] Dear Edilson Beserra Filho, EDragon gives -999 (missing values code) as a result of descriptor calculation when the molecule is rejected (all descriptor are set to -999) or warned (only the descriptor that cannot be calculated are set to -999). In order to better understand why your molecules are rejected you can check the dragon.log file. You can find it selecting "Result as text" in the combo placed on the left of the login button. Then click on "inspect dragon.log" button. Best regards, Kamel Le 17/01/2013 10:39, kamel kamel_mansouri*yahoo.fr a écrit : > > Sent to CCL by: kamel [kamel_mansouri:_:yahoo.fr] > Dear Edilson, > > Thank you for your interest in the Dragon software. > You'll be contacted soon for more clarifications about the occured > problem. > > Thanks and regards > Kamel > > > Le 16/01/2013 12:32, Edilson Beserra Filho edilsonbeserra{}gmail.com a > écrit : >> Sent to CCL by: "Edilson Beserra Filho" [edilsonbeserra * gmail.com] >> >> I'm calculating molecular parameters with the E-Dragon plataform. For >> some >> analogues with para-nitro group the calculations presents error with >> values of >> -999 for all descriptors. Only a few molecules presents this. What's >> happening? >> The structures are in .sdf format and the program works well for many >> others >> structures. >> >> Thanks for attention, >> >> Prof. Edilson Beserrahttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > From owner-chemistry@ccl.net Tue Jan 22 12:10:01 2013 From: "Sergio Manzetti sergio.manzetti!=!gmx.com" To: CCL Subject: CCL:G: AW: G: 6D, 5D and complex numbers Message-Id: <-48110-130122113521-27211-dhAt6IgAI0wdF+GEnmc81Q=server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary259481358872509685835" Date: Tue, 22 Jan 2013 17:35:09 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti[A]gmx.com] --========GMXBoundary259481358872509685835 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear George, if the integrals between the orbitals are not complex, then the operation of the exchange coefficients should be a quadratic function, which would make them not complex. I am not sure I misinterpret the problem, Best wishes Sergio ----- Original Message ----- > From: Georg Lefkidis lefkidis:-:physik.uni-kl.de Sent: 01/22/13 04:58 PM To: Manzetti, Sergio Subject: CCL:G: AW: G: 6D, 5D and complex numbers Sent to CCL by: "Georg Lefkidis" [lefkidis]~[physik.uni-kl.de] Dear Susi, thank you for your reply, however, it does not really completely answer my question. If the coefficients refer to the spherical harmonics (which I also tend consider as the most probable) then the integrals between the atomic orbitals (which for instance Gaussian can print through IOP commands) should be complex as well. And this is not the case which is why I am perplexed... George -----Ursprüngliche Nachricht----- Von: owner-chemistry+lefkidis==physik.uni-kl.de]-[ccl.net [mailto:owner-chemistry+lefkidis==physik.uni-kl.de]-[ccl.net] Im Auftrag von Susi Lehtola susi.lehtola(a)alumni.helsinki.fi Gesendet: Dienstag, 22. Januar 2013 09:52 An: Lefkidis, Georg Betreff: CCL:G: 6D, 5D and complex numbers Sent to CCL by: Susi Lehtola [susi.lehtola-#-alumni.helsinki.fi] On Tue, 22 Jan 2013 02:42:54 -0500 "George Lefkidis lefkidis---physik.uni-kl.de" wrote: > Sent to CCL by: "George Lefkidis" [lefkidis#physik.uni-kl.de] Dear > all, > > I have a question about the implementation of basis sets in ORCA > (although my question pertains to other programs as well). I am > somewhat confused about the 5D and 6D (and 7F and 10F etc.). I > understand that 6D means Cartesian functions (xx, xy, etc), while (I > think) 5D means spherical harmonics. If this is true then 5D are > *complex* functions, and the matrix elements between them should be > complex as well, as I would expect the HF coefficients (LCAO expansion > coefficients). Since we're often dealing with real orbitals, it's handy to use the spherical harmonics in the real form as well. http://en.wikipedia.org/wiki/Spherical_harmonics#Real_form Note that you're not losing any degrees of freedom with this kind of a rotation of the basis set. You still are able to expand complex functions with this kind of a basis set, you will just need complex coefficients. >However quantum chemistry programs like ORCA, GAUSSIAN and GAMESS give >*real* numbers for everything. I know it is possible to create real >orbitals by combining the +m_l and -m_l. Gaussian, for example, cites >H. B. Schlegel and M. J. Frisch, Transformation between Cartesian and >Pure Spherical Harmonic Gaussians, Int. J. Quantum Chem., 54 (1995) >83-87, which claims to use Eq. (15). So, my question is, what do >actually these programs do and how exactly am I to understand the MO >coefficients? (I use my own codes on top of these software packages to >calculate nonlinear magnetooptics and spin dynamics > - up to now I always used 6D, now I got results from a collaborator >in 5D and I need to ensure the correct nomenclature of D0, D+1, D-1, > D+2 and D-2, etc.). The integrals are always evaluated with respect to cartesian functions. However, since spherical harmonics are just polynomials on the sphere, you can also write them in terms of cartesian functions. http://en.wikipedia.org/wiki/Solid_harmonics#Spherical_harmonics_in_Cartesian_form Eqn (15) in the Schlegel-Frisch paper gives you the coefficient for x^l y^m z^n in the complex form of the spherical harmonics, and in the following paragraph they say that they actually use the real form. Now, the idea is that now that you know what cartesian terms contribute to which component of the spherical harmonics function, you can obtain the integrals with respect to the spherical harmonics basis set by weighing the cartesian integrals correspondingly. Most GTO programs use the above method to use spherical harmonics as the basis set, and MO coefficients are reported in terms of these. The D0, D+1, etc coefficients of Gaussian refer to the Y_{20}, Y_{21} etc coefficients. -- -------------------------------------------------------- Mr. Susi Lehtola, M. Sc. Doctoral Student susi.lehtola^alumni.helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Susi Lehtola, FM Tohtorikoulutettava susi.lehtola^alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Ty puhelin: (0)9 191 50 632 --------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary259481358872509685835 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Geo= rge, if the integrals between the orbitals are not complex, then the operat= ion of the exchange coefficients should be a quadratic function, which woul= d make them not complex.
=20
=20 I am not sure I misinterpret the problem,
=20
=20 Best wishes
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Georg Lefkidis lefkidis:-:physik.uni-kl.de

=20

=20 Sent: = 01/22/13 04:58 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL:G: AW: G: 6D, 5D and complex numbers

=20
=20
=20
=20 
=20
Sent to CCL by: "Georg Lefkidis" [lefkidis]~[physik.uni-kl.de]=20
Dear Susi,=20

thank you for your reply, however, it does not really completely answer my =
question. If the coefficients refer to the spherical harmonics (which I als=
o tend consider as the most probable) then the integrals between the atomic=
 orbitals (which for instance Gaussian can print through IOP commands) shou=
ld be complex as well. And this is not the case which is why I am perplexed=
...=20

George=20


-----Urspr=C3=BCngliche Nachricht-----=20
Von: owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de]-[ccl.net [mailto:owner=
-chemistry+lefkidis=3D=3Dphysik.uni-kl.de]-[ccl.net] Im Auftrag von Susi Le=
htola susi.lehtola(a)alumni.helsinki.fi=20
Gesendet: Dienstag, 22. Januar 2013 09:52=20
An: Lefkidis, Georg=20
Betreff: CCL:G: 6D, 5D and complex numbers=20


Sent to CCL by: Susi Lehtola [susi.lehtola-#-alumni.helsinki.fi]=20
On Tue, 22 Jan 2013 02:42:54 -0500=20
"George Lefkidis lefkidis---physik.uni-kl.de" <owner-chemistry^ccl.net&g=
t;=20
wrote:=20
> Sent to CCL by: "George  Lefkidis" [lefkidis#physik.uni-kl.de] Dear=20
> all,=20
>=20
> I have a question about the implementation of basis sets in ORCA=20
> (although my question pertains to other programs as well). I am=20
> somewhat confused about the 5D and 6D (and 7F and 10F etc.). I=20
> understand that 6D means Cartesian functions (xx, xy, etc), while (I=
=20
> think) 5D means spherical harmonics. If this is true then 5D are=20
> *complex* functions, and the matrix elements between them should be=20
> complex as well, as I would expect the HF coefficients (LCAO expansion=
=20
> coefficients).=20

Since we're often dealing with real orbitals, it's handy to use the spheric=
al harmonics in the real form as well.=20
http://en.wikipedia.org/wiki/Spherical_harmonics#Real_form=20

Note that you're not losing any degrees of freedom with this kind of a rota=
tion of the basis set. You still are able to expand complex functions with =
this kind of a basis set, you will just need complex coefficients.=20

>However quantum chemistry programs like  ORCA, GAUSSIAN and GAMESS give=
=20
>*real* numbers for everything. I know  it is possible to create real=20
>orbitals by combining the +m_l and  -m_l. Gaussian, for example, cites=
=20
>H. B. Schlegel and M. J. Frisch,  Transformation between Cartesian and=
=20
>Pure Spherical Harmonic  Gaussians, Int. J. Quantum Chem., 54 (1995)=20
>83-87, which claims to  use Eq. (15). So, my question is, what do=20
>actually these programs do  and how exactly am I to understand the MO=
=20
>coefficients? (I use my own  codes on top of these software packages to=
=20
>calculate nonlinear  magnetooptics and spin dynamics=20
> - up to now I always used 6D, now I got results from a collaborator =
=20
>in 5D and I need to ensure the correct nomenclature of D0, D+1, D-1,=20
> D+2 and D-2, etc.).=20

The integrals are always evaluated with respect to cartesian functions.=20
However, since spherical harmonics are just polynomials on the sphere, you =
can also write them in terms of cartesian functions.=20
http://en.wikipedia.org/wiki/Solid_harmonics#Spherical_harmonics_in_Cartesi=
an_form=20

Eqn (15) in the Schlegel-Frisch paper gives you the coefficient for x^l y^m=
 z^n in the complex form of the spherical harmonics, and in the following p=
aragraph they say that they actually use the real form.=20

Now, the idea is that now that you know what cartesian terms contribute to =
which component of the spherical harmonics function, you can obtain the int=
egrals with respect to the spherical harmonics basis set by weighing the ca=
rtesian integrals correspondingly.=20

Most GTO programs use the above method to use spherical harmonics as the ba=
sis set, and MO coefficients are reported in terms of these. The D0, D+1, e=
tc coefficients of Gaussian refer to the Y_{20}, Y_{21} etc coefficients.=
=20
--=20
--------------------------------------------------------=20
Mr. Susi Lehtola, M. Sc.          Doctoral Student=20
susi.lehtola^alumni.helsinki.fi   Department of Physics=20
http://www.helsinki.fi/~jzlehtol  University of Helsinki=20
Office phone: +358 9 191 50 632   Finland=20
--------------------------------------------------------=20
Susi Lehtola, FM                  Tohtorikoulutettava=20
susi.lehtola^alumni.helsinki.fi   Fysiikan laitos=20
http://www.helsinki.fi/~jzlehtol  Helsingin Yliopisto=20
Ty puhelin: (0)9 191 50 632=20
--------------------------------------------------------http://www.ccl.net/=
cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhtt=
p://www.ccl.net/spammers.txt=20


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=20 =C2=A0

=20
=20 --========GMXBoundary259481358872509685835-- From owner-chemistry@ccl.net Tue Jan 22 12:44:00 2013 From: "Susi Lehtola susi.lehtola[A]alumni.helsinki.fi" To: CCL Subject: CCL:G: AW: G: 6D, 5D and complex numbers Message-Id: <-48111-130122121420-27119-jur/QJqXPeUpciokx2/TaA() server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 22 Jan 2013 19:14:10 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola[a]alumni.helsinki.fi] On Tue, 22 Jan 2013 16:58:50 +0100 "Georg Lefkidis lefkidis:-:physik.uni-kl.de" wrote: > Sent to CCL by: "Georg Lefkidis" [lefkidis]~[physik.uni-kl.de] > Dear Susi, > > thank you for your reply, however, it does not really completely > answer my question. If the coefficients refer to the spherical > harmonics (which I also tend consider as the most probable) then the > integrals between the atomic orbitals (which for instance Gaussian > can print through IOP commands) should be complex as well. And this > is not the case which is why I am perplexed... No. Spherical harmonics in the real form are real functions, so the integrals over them are also real. And as I said in the previous mail, you don't lose anything when you go to the real form, since you still have the same amount of degrees of freedom within the spherical harmonics. -- -------------------------------------------------------- Mr. Susi Lehtola, M. Sc. Doctoral Student susi.lehtola,alumni.helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Susi Lehtola, FM Tohtorikoulutettava susi.lehtola,alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Tue Jan 22 14:22:00 2013 From: "Jim Kress ccl_nospam!A!kressworks.com" To: CCL Subject: CCL: parallel ORCA Message-Id: <-48112-130122140739-18720-A5aO49yzNR1jkDlX0mICEg*_*server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 22 Jan 2013 14:07:22 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam###kressworks.com] Parallel ORCA is linked with OpenMPI. OpenMPI is a specific implementation of the MPI standard that is probably not compatible with other MPI implementations. That's why, on the ORCA download page, they specifically tell you to use OpenMPI. Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com\a/ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com\a/ccl.net] On Behalf > Of Patrick Pang skpang(-)ctimail.com > Sent: Tuesday, January 22, 2013 7:41 AM > To: Kress, Jim > Subject: CCL: parallel ORCA > > > Sent to CCL by: "Patrick Pang" [skpang%x%ctimail.com] Dear all, > > Do you know how to run a job in parallel using ORCA and DeinoMPIWin? Are > there any tutorial materials for teaching us this issue step by setp? > > Regards, > > PatrickTo > recover the email address of the author of the message, please change the > strange characters on the top line to the \a/ sign. You can also look up the X- > Original-From: line in the mail header.> From owner-chemistry@ccl.net Tue Jan 22 23:38:00 2013 From: "William Abarca abarca.will===gmail.com" To: CCL Subject: CCL: parallel ORCA Message-Id: <-48113-130122223602-5523-3nLX7QiRR61WocKSm1n0gw _ server.ccl.net> X-Original-From: William Abarca Content-Type: multipart/alternative; boundary=f46d043892ef5c28a104d3ec648e Date: Tue, 22 Jan 2013 21:35:36 -0600 MIME-Version: 1.0 Sent to CCL by: William Abarca [abarca.will]*[gmail.com] --f46d043892ef5c28a104d3ec648e Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I think that's not possible. ORCA page and manual specify to use OpenMPI, since you have pre-compiled binaries linked to openmpi using another implementation could not work. Also, a very important thing is that you have to use the same version used with ORCA, the last version uses OpenMPI 1.4.4, I tried with OpenMPI 1.6.x and didn't work. On Tue, Jan 22, 2013 at 6:41 AM, Patrick Pang skpang(-)ctimail.com < owner-chemistry#,#ccl.net> wrote: > > Sent to CCL by: "Patrick Pang" [skpang%x%ctimail.com] > Dear all, > > Do you know how to run a job in parallel using ORCA and DeinoMPIWin? Are > there any tutorial materials for teaching us this issue step by setp? > > Regards, > > Patrick > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 *William E. Abarca-Menj=EDvar Physics student Faculty of Natural Sciences and Mathematics University of El Salvador** *** --f46d043892ef5c28a104d3ec648e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
= I think that's not possible. ORCA page and manual specify to use OpenMP= I, since you have pre-compiled binaries linked to openmpi using another imp= lementation could not work. Also, a very important thing is that you have t= o use the same version used with ORCA, the last version uses OpenMPI 1.4.4,= I tried with OpenMPI 1.6.x and didn't work.


<= /font>


On Tue, Jan 22, 2013 at 6:41 AM, Patrick Pang skpang(-)ctimail.com <owner-chemistry#,#ccl.net> w= rote:

Sent to CCL by: "Patrick =A0Pang" [skpang%x%ctimail.com]
Dear all,

Do you know how to run a job in parallel using ORCA and DeinoMPIWin? =A0Are= there any tutorial materials for teaching us this issue step by setp?

Regards,

Patrick



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--
William E. Abarca-Menj=EDvar
Physics student=
Faculty of Natural Sciences and M= athematics
University of El Salvador
<= /i>
--f46d043892ef5c28a104d3ec648e--