CCL:G: Basis set

[Mark Zottola <mzottola::gmail.com>]

 You may want to look at the contents of the following web page:

http://www.gaussian.com/g_tech/g_ur/k_td.htm 

You should also look in the testing files for td dft.

A similar approach can be taken if you are using GAMESS or other QM software codes.

On Thu, Sep 13, 2012 at 4:10 AM, polosan silviu spol68(a)yahoo.com <owner-chemistry[-]ccl.net> wrote:

Dear Colleagues,

 

How it looks the input file for adiabatic TD-DFT?

Thank you.

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
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: quoted-printable

<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=
=3D"cite">=20
    <p style=3D"margin:0px; padding:0px;" >=20
        <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
    <p style=3D"margin:0px; padding:0px;" >=20
        <span style=3D"font-family:Verdana"><span style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
    <p style=3D"margin:0px; padding:0px;" >=20
        <span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Subjec=
t: CCL: Basis set</span></span></p>=20
    <br />=20
    <div>=20
        <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="">study involves monomers/dimners of Ge/Se/As.=20
regards=20
thanks in advance to all=20
qc=20



-=3D This is automatically added to each message by the mailing script =3D-=
=20=20=20=20=20=20=20=20

Subscribe/Unsubscribe:=20=20=20

Job: http://www.ccl.net/jobs=20=20=20=20=20=20
</pre>=20
        </div>=20
    </div>=20
</blockquote>=20
<p style=3D"margin:0px; padding:0px;" >=20
    =C2=A0</p>=20
</span></span>