Dr. Silviu POLOSAN
National Institute of Materials Physics
e-mails: silv]^[infim.ro
--- On Thu, 9/13/12, Sergio Manzetti sergio.manzetti%%gmx.com
<owner-chemistry]^[ccl.net> wrote:
From: Sergio Manzetti sergio.manzetti%%gmx.com <owner-chemistry]^[ccl.net>
Subject: CCL: Basis set
To: "Polosan, Silviu Pavel " <spol68]^[yahoo.com>
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
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<span style=3D'font-family:Verdana'><span
style=3D'font-size:12px'>SDD basi=
s set, accordingly to default. However there are more accurate basis sets a=
t:<br />=20
<br />=20
http://www.emsl.pnl.gov/forms/basisform.html<br />=20
<br />=20
Best wishes<br />=20
<br />=20
Sergio<br />=20
<br />=20
<p style=3D"margin:0px; padding:0px;" >=20
=C2=A0</p>=20
<blockquote style=3D"border-left: 1px solid #CCC; padding-left: 5px;
margin=
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
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<span style=3D"font-family:Verdana"><span
style=3D"font-size:12px">----- =
Original Message -----</span></span></p>=20
<p style=3D"margin:0px; padding:0px;" >=20
<span style=3D"font-family:Verdana"><span
style=3D"font-size:12px">From: =
quantum chem qchem66++gmail.com</span></span></p>=20
<p style=3D"margin:0px; padding:0px;" >=20
<span style=3D"font-family:Verdana"><span
style=3D"font-size:12px">Sent: =
09/13/12 04:36 AM</span></span></p>=20
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<span style=3D"font-family:Verdana"><span
style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
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<span style=3D"font-family:Verdana"><span
style=3D"font-size:12px">Subjec=
t: CCL: Basis set</span></span></p>=20
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<div>=20
<pre style=3D"white-space: pre-wrap; word-wrap: break-word;
font-size:11=
;pre">=20
Sent to CCL by: "quantum chem" [qchem66!A!gmail.com]=20
Dear members,=20
I would very much appreciate if anyone can let me know the=
=20
exact/correct way of choosing a basis set for a DFT calculation.The system =
for=20
study involves monomers/dimners of Ge/Se/As.=20
regards=20
thanks in advance to all=20
qc=20
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