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I think you have to use larger memory. The default is not su= fficient for this calculation.

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`The man who makes no mistakes does no= t usually make anything.'

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&= nbsp; &nbs= p; = Edward John Phelps (1822-1900)

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--------------------------------------------= ---------------------------------------------------------------------------= -------
Mehdi D. Esrafili

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Assistant Professor of Physical Chemistry&nbs= p;
Current address: Department of Chemistry,

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Facu= lty of Basic Sciences,University of

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Margheh, Iran.

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E-mail 1: m_esrafili-#-yahoo.com
E-mail 2: esrafili-#-maragheh.ac.ir=0A

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=
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=0A=0AFrom: Guilher= me Cordeiro guilhermecord]_[gmail.com <owner-chemistry-#-ccl.net>
To: "Esrafili, Mehdi D -id#3z= a-" <m_esrafili-#-yahoo.com>
Se= nt: Sat, February 12, 2011 9:24:36 PM
Subject: CCL: CIS calculation erroe

Sen= t to CCL by: "Guilherme Cordeiro" [guilhermecord{=3D}gmail.com]
Dear members,

I tried to r= un an CIS calculation by means of the following input:

%mem=3D6MW%nproc=3D1
Will use up to 1 processors via shared memory.<= BR>%chk=3Dquerexcited.chk
Default route: MaxDisk=3D2000MB
-----= -----------------
# RCIS/6-31G(d,p) Test
----------------------
1/38=3D1/1;
2/17=3D6,18=3D5,40=3D1/2;=
3/5=3D1,6=3D6,7=3D101,11=3D1,25=3D1,30=3D1/1,2,8,3;
4/7=3D1/1;
5/= 5=3D2,38=3D4/2;
8/6=3D1,10=3D1,23=3D2,27=3D262144000/1,4;
9/27=3D2621= 44000,42=3D3/14;
6/7=3D2,8=3D2,9=3D2,10=3D2/1;
99/5=3D1,9=3D1/99;
= ------------------------
Quercetin Excited States
-------------------= -----
Symbolic Z-matrix:
Charge =3D 0 Multiplicity =3D 1
CC 1&= nbsp; B1
C = 2 B2 1 A1
C= 3&nbs= p; B3 2 A2 1&nb= sp; D1 0
C = 4 B4 3&= nbsp; A3 2 D2 0
C &nb= sp; 5 B5 4&nbs= p; A4 3 D3 0O 3&n= bsp; B6 2 A5 1&= nbsp; D4 0
H = ; 1 B7 = 2 A6 3 D5 = 0
O = ; 2 B8 1 A7 &nbs= p; 6 D6 0
C = 7 B9 &n= bsp; 3 A8 2 D7 0
O = ; 4 B10 3 A9&nb= sp; 2 D8 0
H = 5 B11= 4 A10 3 = D9 0
O &nbs= p; 6 B12 5 &nbs= p; A11 4 D10 0
C&nb= sp; 11 = B13 4 A12 3 &nb= sp; D11 0
C = 14 B14 11 A13&= nbsp; 4 D12 0
O = ; 15 B15 14 A14 11 = ; D13 0
C &= nbsp; 14 B16 11 A15&nb= sp; 4 D14 0
C = ; 17 B17 = ; 14 A16 11 D15 = 0
C = 18 B18 17 A17 1= 4 D16 0
C &n= bsp; 19 B19 18 = A18 17 D17 0
C = ; 20 B20 19 A19 18 D18 = ; 0
C &nbs= p; 21 B21 20 A20 = 19 D19 0
H = 18 B22 = 17 A21 14 D20 0
H&nb= sp; 19 = B23 18 A22 17 D21 = ; 0
O &nbs= p; 20 B24 19 A23 = 18 D22 0
O = 21 B25 = 20 A24 19 D23 0
H = ; 22 B26 21 A25 20 = ; D24 0
H &= nbsp; 25 B27 20 A26&nb= sp; 19 D25 0
H &nbs= p; 26 B28 &nbs= p; 21 A27 20 D26 = 0
H = ; 16 B29 15 A28 14 = ; D27 0
H &= nbsp; 9 B30 2 &= nbsp; A29 1 D28 0
H= 13 B31 6 A30 &n= bsp; 5 D29 0
Varia= bles:
B1 &= nbsp; 1.39049 =
B2 = ; 1.42705 &nb= sp;
B3 &n= bsp; 1.40216 =
B4 = 1.39534 &nbs= p;
B5 &nb= sp; 1.39498 &= nbsp;
B6 2.36808 &nbs= p;
B7 &nb= sp; 1.08319 &= nbsp;
B8 = 1.34313 = ;
B9 &nbs= p; 1.25665 &n= bsp;
B10 = 1.35584 = ;
B11 &nb= sp; 1.08487 &= nbsp;
B12 = 1.36443
B13 &nbs= p; 1.3731 &nb= sp;
B14 &= nbsp; 1.37249 =
B15 &nbs= p; 1.36164 &n= bsp;
B16 = 1.46829 = ;
B17 &nb= sp; 1.40665 &= nbsp;
B18 = 1.39763 &nbs= p;
B19 1.39121 &nbs= p;
B20 &n= bsp; 1.41512 =
B21 = ; 1.3868 &nbs= p;
B22 &n= bsp; 1.08515 =
B23 = ; 1.08655 &nb= sp;
B24 &= nbsp; 1.35811 =
B25 &nbs= p; 1.35078
B26 &nbs= p; 1.08324 &n= bsp;
B27 = 0.96682 = ;
B28 &nb= sp; 0.97102 &= nbsp;
B29 = 0.97047 &nbs= p;
B30 &n= bsp; 1.00773 =
B31 = ; 0.96705 &nb= sp;
A1 120.02236 &n= bsp;
A2 &= nbsp; 118.30785 &nbs= p;
A3 &nb= sp; 122.40246 =
A4 = ; 117.78652 &= nbsp;
A5 = 94.24313 &nbs= p;
A6 &nb= sp; 120.37531 =
A7 = ; 120.40833
A8 = ; 31.31203 &n= bsp;
A9 &= nbsp; 120.46439 &nbs= p;
A10 11= 9.79143
&= nbsp; A11 121.66885&= nbsp;
A1= 2 121.4771 &nb= sp;
A13 &= nbsp; 121.08395 &nbs= p;
A14 &n= bsp; 123.73065
A15 &nbs= p; 112.30503 =
A16 = ; 121.55828 &= nbsp;
A17 = 120.24308 &n= bsp;
A18 = 120.19972 &nb= sp;
A19 &= nbsp; 120.04431 &nbs= p;
A20 &n= bsp; 119.64875 = ;
A21 120.62617 &n= bsp;
A22 = 120.07621 A23 125.7456= 7
= A24 120.57476 =
A25 = ; 118.35428 &= nbsp;
A26 = 112.19946 &n= bsp;
A27 = 108.81926 &nb= sp;
A28 108.5998 &nb= sp;
A29 &= nbsp; 104.86465 &nbs= p;
A30 &n= bsp; 108.85978 = ;
D1 &nbs= p; -0.4812 &n= bsp;
D2 &= nbsp; 0.43919 =
D3 = ; -0.09485 &n= bsp;
D4 &= nbsp; -179.15489
D5 = ; -179.74219 =
D6 = -179.72033 <= BR> D7 = 179.97222 D8 17= 9.99872
&= nbsp; D9 179.= 58208
&nb= sp; D10 179.82037&nb= sp;
D11&= nbsp; 0.09061
= D12 2.= 00035
&nb= sp; D13 176.1626&nbs= p;
D14&n= bsp; 179.41719 = ;
D15 &nb= sp; 144.11012 =
D16 &nbs= p; -179.27438 =
D17 &nbs= p; -0.04744 &= nbsp;
D18 0.42513 &nbs= p;
D19 &n= bsp; -0.29908 =
D20 &nbs= p; -3.67187 &= nbsp;
D21 = 178.84474 &n= bsp;
D22 = -179.81241 &n= bsp;
D23 = 179.90739 &nb= sp;
D24 &= nbsp; 179.77689
D25 &nbs= p; -3.458 &nb= sp;
D26 &= nbsp; -1.63654 = ;
D27 &nb= sp; -11.85158 =
D28 &nbs= p; 179.37525 =
D29 = ; -0.91379

The simulation started well until the point I got the fol= lowing message from the output:

Initial convergence to 1.0D-05 achie= ved. Increase integral accuracy.
SCF Done: E(RHF) =3D = -1097.89033060 A.U. after 17 cycles
Convg =3D 0.4925D-08= -V/T =3D 2.0027
&= nbsp; S**2 =3D 0.0000
Range of M= .O.s used for correlation: 23 380
NBasis=3D 380= NAE=3D 78 NBE=3D 78 NFC=3D 22 NFV= =3D 0
NROrb=3D 358 NOA=3D 56 NOB= =3D 56 NVA=3D 302 NVB=3D 302
Semi-Direct transf= ormation.
File extend in NtrExt1 failed; probably out of disk space.
=
Is it really a disk space problem? What should I do to try to solve it?=

Thanks.

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=0A=0A<= hr size=3D1>The fish are biting.
=0A Get more visito= rs on your site using Yahoo! Search Marketing. --0-1594288214-1297538144=:65635-- From owner-chemistry@ccl.net Sat Feb 12 16:56:00 2011 From: "Jorge S. Gancheff gancheff(~)uni-muenster.de" To: CCL Subject: CCL: solvent Message-Id: <-43941-110212053327-16908-DWxXdiUKSO2NbKMUc7JeMQ-$-server.ccl.net> X-Original-From: "Jorge S. Gancheff" Content-Language: en-us Content-Type: multipart/mixed; boundary="----=_NextPart_000_000E_01CBCAA8.A4986B80" Date: Sat, 12 Feb 2011 11:33:17 +0100 MIME-Version: 1.0 Sent to CCL by: "Jorge S. Gancheff" [gancheff(0)uni-muenster.de] This is a multi-part message in MIME format. ------=_NextPart_000_000E_01CBCAA8.A4986B80 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Mahshid, in the case of PCM calculations using DMF as solvent you have to include = a general description of the solvent first, namely, scrf=3D(pcm, read). At the end of the molecule description, separately, you have to specify those parameters of the "non-standard" solvent (DMF in this case) in = this way: EPS=3D36.71 RSOLV=3D2.647 DENSITY=3D0.00778 EPSINF=3D1.75 Please refer to the paper of B=F6es et al. (Chem. Phys. 2006, 331, 142) = for further details. Best regards, Jorge ------=_NextPart_000_000E_01CBCAA8.A4986B80 Content-Type: text/x-vcard; name="Dr Jorge S Gancheff.vcf" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="Dr Jorge S Gancheff.vcf" BEGIN:VCARD VERSION:2.1 X-MS-SIGNATURE:YES N:Gancheff;Jorge;S.;Dr. FN:Dr. Jorge S. Gancheff ORG;CHARSET=3DWindows-1252:Facultad de Qu=EDmica, UdelaR TITLE;CHARSET=3DWindows-1252:Prof. Adjunto, Qu=EDmica Inorg=E1nica TEL;WORK;VOICE:(+598) 2924-9739 TEL;WORK;FAX:(+598) 2924-1906 ADR;WORK;PREF;CHARSET=3DWindows-1252:;;Av. Gral. Flores = 2124;11800-Montevideo;Uruguay;;Estados Unidos de Am=E9rica LABEL;WORK;PREF;ENCODING=3DQUOTED-PRINTABLE:Av. Gral. Flores = 2124=3D0D=3D0A=3D 11800-Montevideo, Uruguay ADR;HOME;CHARSET=3DWindows-1252:;;H=FCfferstrasse = 61;M=FCnster;;48149;Germany LABEL;HOME;CHARSET=3DWindows-1252;ENCODING=3DQUOTED-PRINTABLE:H=3DFCffers= trasse 61=3D0D=3D0A=3D =3D0D=3D0A=3D 48149, M=3DFCnster=3D0D=3D0A=3D Germany X-MS-OL-DEFAULT-POSTAL-ADDRESS:2 EMAIL;PREF;INTERNET:jorge(~)fq.edu.uy X-MS-OL-DESIGN;CHARSET=3Dutf-8:At work: Fax: = Handy: REV:20100831T155015Z END:VCARD ------=_NextPart_000_000E_01CBCAA8.A4986B80-- From owner-chemistry@ccl.net Sat Feb 12 22:06:01 2011 From: "Fuming Ying fmying::gmail.com" To: CCL Subject: CCL:G: B3LYP in Gaussian vs. Dalton Message-Id: <-43942-110212214725-31571-mT2SG0ARrEoTw3dafbMDGA.@.server.ccl.net> X-Original-From: Fuming Ying Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 13 Feb 2011 10:46:35 +0800 MIME-Version: 1.0 Sent to CCL by: Fuming Ying [fmying()gmail.com] Instead of choosing VWN5 for B3LYP in Gaussian, there is a functional "B3LYP-G" in DALTON which provides the same VWN3 functional for B3LYP. This may help you to compare the results between Gaussian and DALTON. Best regards, Fuming Ying äºŽ 2011/2/12 17:29, xunlei ding dingxunlei .. gmail.com å†™é“: > Sent to CCL by: xunlei ding [dingxunlei!=!gmail.com] > I meet the same problem, i.e., how to choose the VWN5 local > correlation functional for B3LYP instead of VWN3 in Gaussian? > > Can anybody help me? > > Best regards, > Ding > > 2006/10/12 Mikkel Hansen mihan99(0)student.sdu.dk: >> Sent to CCL by: "Mikkel Hansen" [mihan99 ~~ student.sdu.dk] >> Hi, >> >> I am trying to reproduce published results as an initial task in a project. The results from the paper are >> calculated in DALTON which is also the program I use. But I cannot seem to reproduce the results and >> would therefore like to give it a shot in Gaussian 03 just to rule out the fact that the problem is not >> due to a wrong functional in DALTON - i.e. a bug in the program when the results from the paper was >> calculated or one which has emerged since. >> >> The problem is, however, that the B3LYP functional in Gaussian is not defined the same way as in >> DALTON. In Gaussian the VWN3 local correlation functional is used while in DALTON the VWN5 >> functional is used by default. My question is now whether one can choose the VWN5 local correlation >> functional in Gaussian instead of VWN3? >> >> Regards, >> >> Mikkel> >> Search Messages: http://www.ccl.net/htdig (login: ccl, Password: search)> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+> >