From owner-chemistry: at :ccl.net Fri Dec 14 04:10:01 2007 From: "andras.borosy_-_givaudan.com" To: CCL Subject: CCL: solvent models in MOPAC Message-Id: <-35848-071213151139-1213-HBLL7+//jZ2YwdhvhA0L0A : server.ccl.net> X-Original-From: andras.borosy^givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 0062B1EBC12573B0_=" Date: Thu, 13 Dec 2007 18:58:00 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy#givaudan.com This is a multipart message in MIME format. --=_alternative 0062B1EBC12573B0_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues, Might conformer generation be improved (both HF and geometry) in MOPAC by = adding a solvent model like Tomasi: http://cc-ipcp.icp.ac.ru/mopac93.pdf Or anything else? Regards, Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com --=_alternative 0062B1EBC12573B0_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

Might  conformer generation be improved (both HF and geometry) in MOPAC  by adding a solvent model like Tomasi:

http://cc-ipcp.icp.ac.ru/mopac93.pdf=

Or anything else?

Regards,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com
--=_alternative 0062B1EBC12573B0_=--