From owner-chemistry ^%at%^ ccl.net Thu Sep 13 12:39:00 2012 From: "Uwe Huniar huniar() cosmologic.de" To: CCL Subject: CCL:G: Basis set Message-Id: <-47585-120913105201-23977-l0o1/zYzWwGvVfzY6L4t+Q()server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 13 Sep 2012 16:51:45 +0200 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [huniar~~cosmologic.de] Hello, > How it looks the input file for adiabatic TD-DFT? then some diffuse basis functions should be included. An optimized set of double-, triple- and quadruple-zeta quality for such purposes has been published (for example) here: "Property-optimized Gaussian basis sets for molecular response calculations", D. Rappoport and F. Furche, J. Chem. Phys. 133, 134105 (2010) (http://dx.doi.org/10.1063/1.3484283) on the EMSL Basis Set Exchange web site just select Def2-SVPD, Def2-TZVPD, Def2-TZVPPD, Def2-QZVPD or Def2-QZVPPD. Regards, Uwe > > Dr. Silviu POLOSAN > National Institute of Materials Physics > e-mails: silv]^[infim.ro > > --- On Thu, 9/13/12, Sergio Manzetti sergio.manzetti%%gmx.com wrote: > > >> From: Sergio Manzetti sergio.manzetti%%gmx.com > Subject: CCL: Basis set > To: "Polosan, Silviu Pavel " > Date: Thursday, September 13, 2012, 10:08 AM > > > SDD basis set, accordingly to default. However there are more accurate basis sets at: > > http://www.emsl.pnl.gov/forms/basisform.html > > Best wishes > > Sergio > > ----- Original Message ----- >> From: quantum chem qchem66++gmail.com > Sent: 09/13/12 04:36 AM > To: Manzetti, Sergio > Subject: CCL: Basis set > > Sent to CCL by: "quantum chem" [qchem66!A!gmail.com] Dear members, I would very much appreciate if anyone can let me know the exact/correct way of choosing a basis set for a DFT calculation.The system for study involves monomers/dimners of Ge/Se/As. regards thanks in advance to all qchttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary167041347520113209944 > Content-Type: text/html; charset="utf-8" > Content-Transfer-Encoding: quoted-printable > > SDD basi= > s set, accordingly to default. However there are more accurate basis sets a= > t:
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=20 > > -- ------------------------------------------------------------------------------ Dr. Uwe Huniar COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-363665 fax +49-2171-731689 e-mail huniar_._cosmologic.de turbomole_._cosmologic.de info_._turbomole.com web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013