From owner-chemistry ^%at%^ ccl.net Thu Sep 13 08:52:01 2012 From: "polosan silviu spol68(a)yahoo.com" To: CCL Subject: CCL: Basis set Message-Id: <-47582-120913041034-30836-EkwzxNliklKAj+VI0E2/vw-$-server.ccl.net> X-Original-From: polosan silviu Content-Type: multipart/alternative; boundary="-230932972-1832546562-1347523828=:62172" Date: Thu, 13 Sep 2012 01:10:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: polosan silviu [spol68(-)yahoo.com] ---230932972-1832546562-1347523828=:62172 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Colleagues, =A0 How it=A0looks 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 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 basi= s 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=20 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 cho= osing a basis set for a DFT calculation.The system for study involves monom= ers/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.shtm= lhttp://www.ccl.net/spammers.txt--=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary167041= 347520113209944 Content-Type: text/html; charset=3D"utf-8" Content-Transfer-Encoding: quoted-printable SDD = basi=3D s set, accordingly to default. However there are more accurate basis sets a= =3D t:
=3D20
=3D20 http://www.emsl.pnl.gov/forms/basisform.html
=3D20
=3D20 Best wishes
=3D20
=3D20 Sergio
=3D20
=3D20

=3D20 =A0=A0=A0 =3DC2=3DA0

=3D20
=3D20 =A0=A0=A0

=3D20 =A0=A0=A0 =A0=A0=A0 ----- =3D Original Message -----

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=3D20 =A0=A0=A0 =A0=A0=A0 From: =3D quantum chem qchem66++gmail.com

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=3D20 =A0=A0=A0 =A0=A0=A0 Sent: =3D 09/13/12 04:36 AM

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=3D20 =A0=A0=A0 =A0=A0=A0 To: Ma=3D nzetti, Sergio

=3D20 =A0=A0=A0

=3D20 =A0=A0=A0 =A0=A0=A0 Subjec=3D t: CCL: Basis set

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Sent to CCL by: "quantum=A0 chem" [qchem66!A!gmail.com]=3D20
Dear members,=3D20
=A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0I would very much appreciate if anyone can=
 let me know the=3D
=3D20
exact/correct way of choosing a basis set for a DFT calculation.The system =
=3D
for=3D20
study involves monomers/dimners of Ge/Se/As.=3D20
regards=3D20
thanks in advance to all=3D20
qc=3D20



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Dear Colleagues,
 
How it looks the input file for adiabatic TD-DFT?
Thank you.

Dr. Silviu POLOSAN
National Institute of Material= s Physics
e-mails: silv*_*infim.ro

--- On Thu, 9/13/12, Sergio M= anzetti sergio.manzetti%%gmx.com <owner-chemistry*_*ccl.net>= wrote:

From: Sergio Manzetti sergio.manzetti%%gmx.com &l= t;owner-chemistry*_*ccl.net>
Subject: CCL: Basis set
To: "Polosan, S= ilviu 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/basisf= orm.html

Best wishes

Sergio

----- Original Message= -----
> From: quantum chem qchem66++gmail.com
Sent: 09/13/12 04:3= 6 AM
To: Manzetti, Sergio
Subject: CCL: Basis set

Sent to CCL= by: "quantum chem" [qchem66!A!gmail.com] Dear members, I would very much a= ppreciate if anyone can let me know the exact/correct way of choosing a bas= is 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--=3D=3D=3D= =3D=3D=3D=3D=3DGMXBoundary167041347520113209944
Content-Type: text/h= tml; charset=3D"utf-8"
Content-Transfer-Encoding: quoted-printable
<span style=3D3D'font-family:Verdana'><span style=3D3D'font-size= :12px'>SDD basi=3D
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t:<br />=3D20
<br />=3D20h= ttp://www.emsl.pnl.gov/forms/basisform.html<br />=3D20
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<br />=3D20
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    =     <span style=3D3D"font-family:Verdana"><span sty= le=3D3D"font-size:12px">----- =3D
Original Message -----</span>= </span></p>=3D20
    <p style=3D3D"margin:= 0px; padding:0px;" >=3D20
        <s= pan style=3D3D"font-family:Verdana"><span style=3D3D"font-size:12px"&= gt;From: =3D
quantum chem qchem66++gmail.com</span></span>&l= t;/p>=3D20
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        <span style=3D3D"= font-family:Verdana"><span style=3D3D"font-size:12px">Sent: =3D09/13/12 04:36 AM</span></span></p>=3D20
  =   <p style=3D3D"margin:0px; padding:0px;" >=3D20
  =       <span style=3D3D"font-family:Verdana"><span style=3D3D"font-size:12px">= To: Ma=3D
nzetti, Sergio </span></span></p>=3D20
&n= bsp;   <p style=3D3D"margin:0px; padding:0px;" >=3D20
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Sent to CCL by: "quantum  chem= " [qchem66!A!gmail.com]=3D20
Dear members,=3D20
      =          I would very much appreciate if anyo= ne can let me know the=3D
=3D20
exact/correct way of choosing a basis= set for a DFT calculation.The system =3D
for=3D20
study involves monomers/dimners of Ge/Se/As.=3D2= 0
regards=3D20
thanks in advance to all=3D20
qc=3D20


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