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 --------------------------------------------------------