From owner-chemistry-!at!-ccl.net Wed Nov 8 12:19:00 2006 From: "Emi Psachoulia efthymia.psachoulia^-^merton.ox.ac.uk" To: CCL Subject: CCL:G: Gaussian calculation Message-Id: <-32971-061108085626-31805-FCAKmUIC8TfIw9ZVsjma7g _ server.ccl.net> X-Original-From: "Emi Psachoulia" Date: Wed, 8 Nov 2006 08:56:26 -0500 Sent to CCL by: "Emi Psachoulia" [efthymia.psachoulia!A!merton.ox.ac.uk] Hi, I tried to use Gaussian03 to do geometrical optimization of a phosphate anion and then to calculate its charges. I used for the geometry calculation HF/6-31G(d) Opt NoSymm and HF/6-31G(d,p) Opt NoSymm and then for the charge HF/6-31G* pop=mk iop(6/33=2) and HF/6-31G** pop=mk iop(6/33=2) respectively. I had an output for the geometry calculations, but not for the charges. I would like to ask you what the multiplicity is for system given that electrons delocalised. Also, what basis set shall I use? Thank you, Emi Psachoulia efthymia.psachoulia/a\merton.ox.ac.uk