From owner-chemistry@ccl.net Fri Mar 28 13:35:00 2014
From: "Partha Sengupta anapspsmo * gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: TDDFT
Message-Id: <-49875-140328090638-3697-K6On1L9veuAbMNKbMh3bNw%server.ccl.net>
X-Original-From: Partha Sengupta <anapspsmo:_:gmail.com>
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Sent to CCL by: Partha Sengupta [anapspsmo()gmail.com]
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Friends, I am trying TDDFT for a system containing platinum and bromine.
the route function is
 #P b3lyp td=nstates=40 test gen pseudo=read scf=nodiis
Gen Pseudo=read for heavy atoms pt and b3lyp protocol with, LANL2DZ for
Platinum and 6-31g(d) for  C, N H and bromine.
with the result

Cycle   1  Pass 1  IDiag  1:
 Defaulting to unpruned grid for atomic number  78.
 E= -15546.6115374331
 Gap=    -0.628 Goal=   None    Shift=    0.000
 RMSDP=2.85D-02 MaxDP=1.46D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 E= -15543.7053994725     Delta-E=        2.906137960679 Rises=F Damp=F
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=5.57D-02 MaxDP=2.71D+00 DE= 2.91D+00 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 E= -15527.5614893031     Delta-E=       16.143910169347 Rises=F Damp=F
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=1.20D-01 MaxDP=5.33D+00 DE= 1.61D+01 OVMax= 0.00D+00

...
 Cycle  21  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 E= -15477.5366926019     Delta-E=       30.840770724979 Rises=F Damp=F
 Gap=    -0.764 Goal=   None    Shift=    0.000
 RMSDP=4.30D-01 MaxDP=1.22D+01 DE= 3.08D+01 OVMax= 9.99D-01
---
Cycle 128  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 E= -15508.3772387534     Delta-E=     -379.799506252239 Rises=F Damp=F
 Gap=    -6.289 Goal=   None    Shift=    0.000
 RMSDP=2.67D-01 MaxDP=1.24D+01 DE=-3.80D+02 OVMax= 0.00D+00

 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RB-LYP) =  -15508.3772388     A.U. after  129 cycles
             Convg  =    0.2666D+00             -V/T =  2.0057
 KE= 1.542108113567D+04 PE=-4.402293015482D+04 EE= 9.770072457187D+03
 Convergence failure -- run terminated.
 Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46
2014.
 Job cpu time:  0 days  0 hours  1 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      1
Scr=      1
===============
I tried (a) SCF=Ultrafine
(b)SCF=QC
(c)SCF=DM
but it fails.
Please help.

-- 
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

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<div dir=3D"ltr"><div><div>Friends, I am trying TDDFT for a system containi=
ng platinum and bromine. the route function is <br>=A0#P b3lyp td=3Dnstates=
=3D40 test gen pseudo=3Dread scf=3Dnodiis<br></div>Gen Pseudo=3Dread for he=
avy atoms pt and b3lyp protocol with, LANL2DZ for Platinum and 6-31g(d) for=
=A0 C, N H and bromine.<br>

</div>with the result<br><br>Cycle=A0=A0 1=A0 Pass 1=A0 IDiag=A0 1:<br>=A0D=
efaulting to unpruned grid for atomic number=A0 78.<br>=A0E=3D -15546.61153=
74331=A0=A0=A0 <br>=A0Gap=3D=A0=A0=A0 -0.628 Goal=3D=A0=A0 None=A0=A0=A0 Sh=
ift=3D=A0=A0=A0 0.000<br>=A0RMSDP=3D2.85D-02 MaxDP=3D1.46D+00=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0 OVMax=3D 0.00D+00<br>

<br>=A0Cycle=A0=A0 2=A0 Pass 1=A0 IDiag=A0 1:<br>=A0Density matrix breaks s=
ymmetry, PCut=3D 1.00D-04<br>=A0Density has only Abelian symmetry.<br>=A0E=
=3D -15543.7053994725=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0=A0 2.9061379=
60679 Rises=3DF Damp=3DF<br>=A0Gap=3D=A0=A0=A0=A0 0.223 Goal=3D=A0=A0 None=
=A0=A0=A0 Shift=3D=A0=A0=A0 0.000<br>

=A0RMSDP=3D5.57D-02 MaxDP=3D2.71D+00 DE=3D 2.91D+00 OVMax=3D 0.00D+00<br><b=
r>=A0Cycle=A0=A0 3=A0 Pass 1=A0 IDiag=A0 1:<br>=A0Density matrix breaks sym=
metry, PCut=3D 1.00D-04<br>=A0Density has only Abelian symmetry.<br>=A0E=3D=
 -15527.5614893031=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 16.143910169347=
 Rises=3DF Damp=3DF<br>

=A0Gap=3D=A0=A0=A0=A0 0.140 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0=
.000<br>=A0RMSDP=3D1.20D-01 MaxDP=3D5.33D+00 DE=3D 1.61D+01 OVMax=3D 0.00D+=
00<br><br clear=3D"all"><div><div><div>... <br>=A0Cycle=A0 21=A0 Pass 1=A0 =
IDiag=A0 1:<br>=A0Density matrix breaks symmetry, PCut=3D 1.00D-04<br>

=A0Density has only Abelian symmetry.<br>=A0E=3D -15477.5366926019=A0=A0=A0=
=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 30.840770724979 Rises=3DF Damp=3DF<br>=A0G=
ap=3D=A0=A0=A0 -0.764 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.000<b=
r>=A0RMSDP=3D4.30D-01 MaxDP=3D1.22D+01 DE=3D 3.08D+01 OVMax=3D 9.99D-01<br>

--- <br>Cycle 128=A0 Pass 1=A0 IDiag=A0 1:<br>=A0Density matrix breaks symm=
etry, PCut=3D 1.00D-04<br>=A0Density has only Abelian symmetry.<br>=A0E=3D =
-15508.3772387534=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0 -379.799506252239 Rise=
s=3DF Damp=3DF<br>=A0Gap=3D=A0=A0=A0 -6.289 Goal=3D=A0=A0 None=A0=A0=A0 Shi=
ft=3D=A0=A0=A0 0.000<br>

=A0RMSDP=3D2.67D-01 MaxDP=3D1.24D+01 DE=3D-3.80D+02 OVMax=3D 0.00D+00<br><b=
r>=A0&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; Convergence criterion not met=
.<br>=A0SCF Done:=A0 E(RB-LYP) =3D=A0 -15508.3772388=A0=A0=A0=A0 A.U. after=
=A0 129 cycles<br>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=
=A0 0.2666D+00=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0057<br>

=A0KE=3D 1.542108113567D+04 PE=3D-4.402293015482D+04 EE=3D 9.770072457187D+=
03<br>=A0Convergence failure -- run terminated.<br>=A0Error termination via=
 Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46 2014.<br>=A0Job cpu time:=
=A0 0 days=A0 0 hours=A0 1 minutes=A0 1.0 seconds.<br>

=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0=A0 9 Int=3D=A0=A0=A0=A0=A0 =
0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1<b=
r>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D <br></div><div>I tried (a) =
SCF=3DUltrafine <br>(b)SCF=3DQC<br></div><div>(c)SCF=3DDM<br></div><div>but=
 it fails.<br></div>
<div>
Please help.<br></div><div><br>-- <br>Dr. Partha Sarathi Sengupta<br>Associ=
ate Professor<br>Vivekananda Mahavidyalaya, Burdwan
</div></div></div></div>

--047d7b15ae41cbda2104f5aa5e0a--


From owner-chemistry@ccl.net Fri Mar 28 16:49:00 2014
From: "Andrew Orry andy^molsoft.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: ICM Cheminformatics Webinar
Message-Id: <-49876-140328164313-22754-7XQA3kyJJ6E/9caoklREpQ(-)server.ccl.net>
X-Original-From: Andrew Orry <andy%a%molsoft.com>
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Date: Fri, 28 Mar 2014 13:41:20 -0700
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Sent to CCL by: Andrew Orry [andy^-^molsoft.com]
Dear All,

Please join us at a free cheminformatics webinar next week on Tues 4/1 
at 9AM PDT The webinar will highlight the features of our desktop 
cheminformatics software ICM-Chemist ( 
http://www.molsoft.com/icm-chemist.html ) and ICM-Chemist-Pro ( 
http://www.molsoft.com/icm-chemist-pro.html ).

Details on how to register can be found here: 
http://www.molsoft.com/training.html

Webinar topics include:
- Drawing and editing chemicals
- Working with chemical spreadsheets
- Chemical searching
- Pharmacophore searching
- Chemical clustering
- Generating combinatorial libraries - Markush and by Reaction
- Chemical superposition by substructure and 3D pharmacophore (Atomic 
Property Fields).
- 2D/3D QSAR
- 3D Interactive Ligand Editor

Thanks,
Andy

-- 
Andrew Orry Ph.D.
Senior Research Scientist
MolSoft LLC
11199 Sorrento Valley Road, S209
San Diego
CA 92121
USA
Tel: 858-625-2000 x108
Fax: 858-625-2888
--
www.molsoft.com
www.twitter.com/molsoft


From owner-chemistry@ccl.net Fri Mar 28 17:24:00 2014
From: "Suman Layek slayek[*]udcoled.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: TDDFT
Message-Id: <-49877-140328163935-22061-2vasMp3RUHLwpnQKvALTKA:+:server.ccl.net>
X-Original-From: Suman Layek <slayek###udcoled.com>
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Date: Fri, 28 Mar 2014 20:39:27 +0000
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Sent to CCL by: Suman Layek [slayek_-_udcoled.com]
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Can you try, SCF=3D(qc,MaxCycle=3Dn) where n is in the range of 300-400.

> From: owner-chemistry+slayek=3D=3Duniversaldisplay.com^_^ccl.net [mailto:owne=
r-chemistry+slayek=3D=3Duniversaldisplay.com^_^ccl.net] On Behalf Of Partha S=
engupta anapspsmo * gmail.com
Sent: Friday, March 28, 2014 9:07 AM
To: Suman Layek
Subject: CCL: TDDFT

Friends, I am trying TDDFT for a system containing platinum and bromine. th=
e route function is
 #P b3lyp td=3Dnstates=3D40 test gen pseudo=3Dread scf=3Dnodiis
Gen Pseudo=3Dread for heavy atoms pt and b3lyp protocol with, LANL2DZ for P=
latinum and 6-31g(d) for  C, N H and bromine.
with the result

Cycle   1  Pass 1  IDiag  1:
 Defaulting to unpruned grid for atomic number  78.
 E=3D -15546.6115374331
 Gap=3D    -0.628 Goal=3D   None    Shift=3D    0.000
 RMSDP=3D2.85D-02 MaxDP=3D1.46D+00              OVMax=3D 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut=3D 1.00D-04
 Density has only Abelian symmetry.
 E=3D -15543.7053994725     Delta-E=3D        2.906137960679 Rises=3DF Damp=
=3DF
 Gap=3D     0.223 Goal=3D   None    Shift=3D    0.000
 RMSDP=3D5.57D-02 MaxDP=3D2.71D+00 DE=3D 2.91D+00 OVMax=3D 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut=3D 1.00D-04
 Density has only Abelian symmetry.
 E=3D -15527.5614893031     Delta-E=3D       16.143910169347 Rises=3DF Damp=
=3DF
 Gap=3D     0.140 Goal=3D   None    Shift=3D    0.000
 RMSDP=3D1.20D-01 MaxDP=3D5.33D+00 DE=3D 1.61D+01 OVMax=3D 0.00D+00

...
 Cycle  21  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut=3D 1.00D-04
 Density has only Abelian symmetry.
 E=3D -15477.5366926019     Delta-E=3D       30.840770724979 Rises=3DF Damp=
=3DF
 Gap=3D    -0.764 Goal=3D   None    Shift=3D    0.000
 RMSDP=3D4.30D-01 MaxDP=3D1.22D+01 DE=3D 3.08D+01 OVMax=3D 9.99D-01
---
Cycle 128  Pass 1  IDiag  1:
 Density matrix breaks symmetry, PCut=3D 1.00D-04
 Density has only Abelian symmetry.
 E=3D -15508.3772387534     Delta-E=3D     -379.799506252239 Rises=3DF Damp=
=3DF
 Gap=3D    -6.289 Goal=3D   None    Shift=3D    0.000
 RMSDP=3D2.67D-01 MaxDP=3D1.24D+01 DE=3D-3.80D+02 OVMax=3D 0.00D+00

 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RB-LYP) =3D  -15508.3772388     A.U. after  129 cycles
             Convg  =3D    0.2666D+00             -V/T =3D  2.0057
 KE=3D 1.542108113567D+04 PE=3D-4.402293015482D+04 EE=3D 9.770072457187D+03
 Convergence failure -- run terminated.
 Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46 201=
4.
 Job cpu time:  0 days  0 hours  1 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=3D      9 Int=3D      0 D2E=3D      0 Chk=3D  =
    1 Scr=3D      1
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
I tried (a) SCF=3DUltrafine
(b)SCF=3DQC
(c)SCF=3DDM
but it fails.
Please help.

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

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<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;font-family:&quot;Ca=
libri&quot;,&quot;sans-serif&quot;;color:#1F497D">Can you try, SCF=3D(qc,Ma=
xCycle=3Dn) where n is in the range of 300-400.<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;font-family:&quot;Ca=
libri&quot;,&quot;sans-serif&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span><=
/p>
<p class=3D"MsoNormal"><b><span style=3D"font-size:10.0pt;font-family:&quot=
;Tahoma&quot;,&quot;sans-serif&quot;">From:</span></b><span style=3D"font-s=
ize:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;"> owner-ch=
emistry&#43;slayek=3D=3Duniversaldisplay.com^_^ccl.net [mailto:owner-chemistr=
y&#43;slayek=3D=3Duniversaldisplay.com^_^ccl.net]
<b>On Behalf Of </b>Partha Sengupta anapspsmo * gmail.com<br>
<b>Sent:</b> Friday, March 28, 2014 9:07 AM<br>
<b>To:</b> Suman Layek<br>
<b>Subject:</b> CCL: TDDFT<o:p></o:p></span></p>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p></p>
<div>
<div>
<div>
<p class=3D"MsoNormal">Friends, I am trying TDDFT for a system containing p=
latinum and bromine. the route function is
<br>
&nbsp;#P b3lyp td=3Dnstates=3D40 test gen pseudo=3Dread scf=3Dnodiis<o:p></=
o:p></p>
</div>
<p class=3D"MsoNormal">Gen Pseudo=3Dread for heavy atoms pt and b3lyp proto=
col with, LANL2DZ for Platinum and 6-31g(d) for&nbsp; C, N H and bromine.<o=
:p></o:p></p>
</div>
<p class=3D"MsoNormal">with the result<br>
<br>
Cycle&nbsp;&nbsp; 1&nbsp; Pass 1&nbsp; IDiag&nbsp; 1:<br>
&nbsp;Defaulting to unpruned grid for atomic number&nbsp; 78.<br>
&nbsp;E=3D -15546.6115374331&nbsp;&nbsp;&nbsp; <br>
&nbsp;Gap=3D&nbsp;&nbsp;&nbsp; -0.628 Goal=3D&nbsp;&nbsp; None&nbsp;&nbsp;&=
nbsp; Shift=3D&nbsp;&nbsp;&nbsp; 0.000<br>
&nbsp;RMSDP=3D2.85D-02 MaxDP=3D1.46D&#43;00&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; OVMax=3D 0.00D&#43;00<br>
<br>
&nbsp;Cycle&nbsp;&nbsp; 2&nbsp; Pass 1&nbsp; IDiag&nbsp; 1:<br>
&nbsp;Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
&nbsp;Density has only Abelian symmetry.<br>
&nbsp;E=3D -15543.7053994725&nbsp;&nbsp;&nbsp;&nbsp; Delta-E=3D&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.906137960679 Rises=3DF Damp=3DF<br>
&nbsp;Gap=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.223 Goal=3D&nbsp;&nbsp; None&nbsp;&n=
bsp;&nbsp; Shift=3D&nbsp;&nbsp;&nbsp; 0.000<br>
&nbsp;RMSDP=3D5.57D-02 MaxDP=3D2.71D&#43;00 DE=3D 2.91D&#43;00 OVMax=3D 0.0=
0D&#43;00<br>
<br>
&nbsp;Cycle&nbsp;&nbsp; 3&nbsp; Pass 1&nbsp; IDiag&nbsp; 1:<br>
&nbsp;Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
&nbsp;Density has only Abelian symmetry.<br>
&nbsp;E=3D -15527.5614893031&nbsp;&nbsp;&nbsp;&nbsp; Delta-E=3D&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 16.143910169347 Rises=3DF Damp=3DF<br>
&nbsp;Gap=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.140 Goal=3D&nbsp;&nbsp; None&nbsp;&n=
bsp;&nbsp; Shift=3D&nbsp;&nbsp;&nbsp; 0.000<br>
&nbsp;RMSDP=3D1.20D-01 MaxDP=3D5.33D&#43;00 DE=3D 1.61D&#43;01 OVMax=3D 0.0=
0D&#43;00<br>
<br clear=3D"all">
<o:p></o:p></p>
<div>
<div>
<div>
<p class=3D"MsoNormal">... <br>
&nbsp;Cycle&nbsp; 21&nbsp; Pass 1&nbsp; IDiag&nbsp; 1:<br>
&nbsp;Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
&nbsp;Density has only Abelian symmetry.<br>
&nbsp;E=3D -15477.5366926019&nbsp;&nbsp;&nbsp;&nbsp; Delta-E=3D&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 30.840770724979 Rises=3DF Damp=3DF<br>
&nbsp;Gap=3D&nbsp;&nbsp;&nbsp; -0.764 Goal=3D&nbsp;&nbsp; None&nbsp;&nbsp;&=
nbsp; Shift=3D&nbsp;&nbsp;&nbsp; 0.000<br>
&nbsp;RMSDP=3D4.30D-01 MaxDP=3D1.22D&#43;01 DE=3D 3.08D&#43;01 OVMax=3D 9.9=
9D-01<br>
--- <br>
Cycle 128&nbsp; Pass 1&nbsp; IDiag&nbsp; 1:<br>
&nbsp;Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
&nbsp;Density has only Abelian symmetry.<br>
&nbsp;E=3D -15508.3772387534&nbsp;&nbsp;&nbsp;&nbsp; Delta-E=3D&nbsp;&nbsp;=
&nbsp;&nbsp; -379.799506252239 Rises=3DF Damp=3DF<br>
&nbsp;Gap=3D&nbsp;&nbsp;&nbsp; -6.289 Goal=3D&nbsp;&nbsp; None&nbsp;&nbsp;&=
nbsp; Shift=3D&nbsp;&nbsp;&nbsp; 0.000<br>
&nbsp;RMSDP=3D2.67D-01 MaxDP=3D1.24D&#43;01 DE=3D-3.80D&#43;02 OVMax=3D 0.0=
0D&#43;00<br>
<br>
&nbsp;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; Convergence criterion not me=
t.<br>
&nbsp;SCF Done:&nbsp; E(RB-LYP) =3D&nbsp; -15508.3772388&nbsp;&nbsp;&nbsp;&=
nbsp; A.U. after&nbsp; 129 cycles<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Co=
nvg&nbsp; =3D&nbsp;&nbsp;&nbsp; 0.2666D&#43;00&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -V/T =3D&nbsp; 2.0057<br>
&nbsp;KE=3D 1.542108113567D&#43;04 PE=3D-4.402293015482D&#43;04 EE=3D 9.770=
072457187D&#43;03<br>
&nbsp;Convergence failure -- run terminated.<br>
&nbsp;Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:4=
6 2014.<br>
&nbsp;Job cpu time:&nbsp; 0 days&nbsp; 0 hours&nbsp; 1 minutes&nbsp; 1.0 se=
conds.<br>
&nbsp;File lengths (MBytes):&nbsp; RWF=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9 I=
nt=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 D2E=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
0 Chk=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1 Scr=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; 1<br>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D <o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal">I tried (a) SCF=3DUltrafine <br>
(b)SCF=3DQC<o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal">(c)SCF=3DDM<o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal">but it fails.<o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal">Please help.<o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal"><br>
-- <br>
Dr. Partha Sarathi Sengupta<br>
Associate Professor<br>
Vivekananda Mahavidyalaya, Burdwan <o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
</body>
</html>

--_000_7DC664CF2ED3EC438B40953DD80F67A51FC41C67UDC9udclocal_--


From owner-chemistry@ccl.net Fri Mar 28 18:11:01 2014
From: "Somananda Sanyal somananda.sanyal * gmail.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: TDDFT
Message-Id: <-49878-140328180902-6812-uW/xQ0noPpIXXjXpDupVCA . server.ccl.net>
X-Original-From: Somananda Sanyal <somananda.sanyal(!)gmail.com>
Content-Type: multipart/alternative; boundary=001a11397d1cb4a12304f5b1f251
Date: Fri, 28 Mar 2014 23:08:26 +0100
MIME-Version: 1.0


Sent to CCL by: Somananda Sanyal [somananda.sanyal*gmail.com]
--001a11397d1cb4a12304f5b1f251
Content-Type: text/plain; charset=ISO-8859-1

Hi.
You can also try with scf=(convergence=6, maxcycles=1024) and see if it
helps.
This is decrease the convergence limit and increase the scf cycles, which
by default is 129









*****************
Regards,
Somananda Sanyal.



On Fri, Mar 28, 2014 at 9:39 PM, Suman Layek slayek[*]udcoled.com <
owner-chemistry|*|ccl.net> wrote:

>  Can you try, SCF=(qc,MaxCycle=n) where n is in the range of 300-400.
>
>
>
> *From:* owner-chemistry+slayek==universaldisplay.com|a|ccl.net [mailto:
> owner-chemistry+slayek==universaldisplay.com|a|ccl.net] *On Behalf Of *Partha
> Sengupta anapspsmo * gmail.com
> *Sent:* Friday, March 28, 2014 9:07 AM
> *To:* Suman Layek
> *Subject:* CCL: TDDFT
>
>
>
> Friends, I am trying TDDFT for a system containing platinum and bromine.
> the route function is
>  #P b3lyp td=nstates=40 test gen pseudo=read scf=nodiis
>
> Gen Pseudo=read for heavy atoms pt and b3lyp protocol with, LANL2DZ for
> Platinum and 6-31g(d) for  C, N H and bromine.
>
> with the result
>
> Cycle   1  Pass 1  IDiag  1:
>  Defaulting to unpruned grid for atomic number  78.
>  E= -15546.6115374331
>  Gap=    -0.628 Goal=   None    Shift=    0.000
>  RMSDP=2.85D-02 MaxDP=1.46D+00              OVMax= 0.00D+00
>
>  Cycle   2  Pass 1  IDiag  1:
>  Density matrix breaks symmetry, PCut= 1.00D-04
>  Density has only Abelian symmetry.
>  E= -15543.7053994725     Delta-E=        2.906137960679 Rises=F Damp=F
>  Gap=     0.223 Goal=   None    Shift=    0.000
>  RMSDP=5.57D-02 MaxDP=2.71D+00 DE= 2.91D+00 OVMax= 0.00D+00
>
>  Cycle   3  Pass 1  IDiag  1:
>  Density matrix breaks symmetry, PCut= 1.00D-04
>  Density has only Abelian symmetry.
>  E= -15527.5614893031     Delta-E=       16.143910169347 Rises=F Damp=F
>  Gap=     0.140 Goal=   None    Shift=    0.000
>  RMSDP=1.20D-01 MaxDP=5.33D+00 DE= 1.61D+01 OVMax= 0.00D+00
>
>   ...
>  Cycle  21  Pass 1  IDiag  1:
>  Density matrix breaks symmetry, PCut= 1.00D-04
>  Density has only Abelian symmetry.
>  E= -15477.5366926019     Delta-E=       30.840770724979 Rises=F Damp=F
>  Gap=    -0.764 Goal=   None    Shift=    0.000
>  RMSDP=4.30D-01 MaxDP=1.22D+01 DE= 3.08D+01 OVMax= 9.99D-01
> ---
> Cycle 128  Pass 1  IDiag  1:
>  Density matrix breaks symmetry, PCut= 1.00D-04
>  Density has only Abelian symmetry.
>  E= -15508.3772387534     Delta-E=     -379.799506252239 Rises=F Damp=F
>  Gap=    -6.289 Goal=   None    Shift=    0.000
>  RMSDP=2.67D-01 MaxDP=1.24D+01 DE=-3.80D+02 OVMax= 0.00D+00
>
>  >>>>>>>>>> Convergence criterion not met.
>  SCF Done:  E(RB-LYP) =  -15508.3772388     A.U. after  129 cycles
>              Convg  =    0.2666D+00             -V/T =  2.0057
>  KE= 1.542108113567D+04 PE=-4.402293015482D+04 EE= 9.770072457187D+03
>  Convergence failure -- run terminated.
>  Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46
> 2014.
>  Job cpu time:  0 days  0 hours  1 minutes  1.0 seconds.
>  File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      1
> Scr=      1
> ===============
>
> I tried (a) SCF=Ultrafine
> (b)SCF=QC
>
> (c)SCF=DM
>
> but it fails.
>
> Please help.
>
>
> --
> Dr. Partha Sarathi Sengupta
> Associate Professor
> Vivekananda Mahavidyalaya, Burdwan
>

--001a11397d1cb4a12304f5b1f251
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:georgia,=
serif;font-size:small">Hi.</div><div class=3D"gmail_default" style=3D"font-=
family:georgia,serif;font-size:small">You can also try with scf=3D(converge=
nce=3D6, maxcycles=3D1024) and see if it helps.</div>

<div class=3D"gmail_default" style=3D"font-family:georgia,serif;font-size:s=
mall">This is decrease the convergence limit and increase the scf cycles, w=
hich by default is 129</div></div><div class=3D"gmail_extra"><br clear=3D"a=
ll">

<div><div dir=3D"ltr"><div><br></div><div><br></div><div><br></div><div><br=
></div><div><br></div><div><br></div><div><br></div><div><br></div><div><fo=
nt color=3D"#c0c0c0">*****************</font></div><div><font color=3D"#999=
999" face=3D"tahoma, sans-serif">Regards,</font></div>

<div><font color=3D"#999999" face=3D"tahoma, sans-serif">Somananda Sanyal.<=
br><br></font></div></div></div>
<br><br><div class=3D"gmail_quote">On Fri, Mar 28, 2014 at 9:39 PM, Suman L=
ayek slayek[*]<a href=3D"http://udcoled.com">udcoled.com</a> <span dir=3D"l=
tr">&lt;<a href=3D"mailto:owner-chemistry|*|ccl.net" target=3D"_blank">owner-=
chemistry|*|ccl.net</a>&gt;</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">





<div lang=3D"EN-US" link=3D"blue" vlink=3D"purple">
<div>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;font-family:&quot;Ca=
libri&quot;,&quot;sans-serif&quot;;color:#1f497d">Can you try, SCF=3D(qc,Ma=
xCycle=3Dn) where n is in the range of 300-400.<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;font-family:&quot;Ca=
libri&quot;,&quot;sans-serif&quot;;color:#1f497d"><u></u>=A0<u></u></span><=
/p>
<p class=3D"MsoNormal"><b><span style=3D"font-size:10.0pt;font-family:&quot=
;Tahoma&quot;,&quot;sans-serif&quot;">From:</span></b><span style=3D"font-s=
ize:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;"> owner-ch=
emistry+slayek=3D=3D<a href=3D"http://universaldisplay.com" target=3D"_blan=
k">universaldisplay.com</a>|a|<a href=3D"http://ccl.net" target=3D"_blank">=
ccl.net</a> [mailto:<a href=3D"mailto:owner-chemistry%2Bslayek" target=3D"_=
blank">owner-chemistry+slayek</a>=3D=3D<a href=3D"http://universaldisplay.c=
om" target=3D"_blank">universaldisplay.com</a>|a|<a href=3D"http://ccl.net"=
 target=3D"_blank">ccl.net</a>]
<b>On Behalf Of </b>Partha Sengupta anapspsmo * <a href=3D"http://gmail.com=
" target=3D"_blank">gmail.com</a><br>
<b>Sent:</b> Friday, March 28, 2014 9:07 AM<br>
<b>To:</b> Suman Layek<br>
<b>Subject:</b> CCL: TDDFT<u></u><u></u></span></p><div><div class=3D"h5">
<p class=3D"MsoNormal"><u></u>=A0<u></u></p>
<div>
<div>
<div>
<p class=3D"MsoNormal">Friends, I am trying TDDFT for a system containing p=
latinum and bromine. the route function is
<br>
=A0#P b3lyp td=3Dnstates=3D40 test gen pseudo=3Dread scf=3Dnodiis<u></u><u>=
</u></p>
</div>
<p class=3D"MsoNormal">Gen Pseudo=3Dread for heavy atoms pt and b3lyp proto=
col with, LANL2DZ for Platinum and 6-31g(d) for=A0 C, N H and bromine.<u></=
u><u></u></p>
</div>
<p class=3D"MsoNormal">with the result<br>
<br>
Cycle=A0=A0 1=A0 Pass 1=A0 IDiag=A0 1:<br>
=A0Defaulting to unpruned grid for atomic number=A0 78.<br>
=A0E=3D -15546.<a href=3D"tel:6115374331" value=3D"+916115374331" target=3D=
"_blank">6115374331</a>=A0=A0=A0 <br>
=A0Gap=3D=A0=A0=A0 -0.628 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0=
00<br>
=A0RMSDP=3D2.85D-02 MaxDP=3D1.46D+00=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
 OVMax=3D 0.00D+00<br>
<br>
=A0Cycle=A0=A0 2=A0 Pass 1=A0 IDiag=A0 1:<br>
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
=A0Density has only Abelian symmetry.<br>
=A0E=3D -15543.7053994725=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0=A0 2.906=
137960679 Rises=3DF Damp=3DF<br>
=A0Gap=3D=A0=A0=A0=A0 0.223 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0=
.000<br>
=A0RMSDP=3D5.57D-02 MaxDP=3D2.71D+00 DE=3D 2.91D+00 OVMax=3D 0.00D+00<br>
<br>
=A0Cycle=A0=A0 3=A0 Pass 1=A0 IDiag=A0 1:<br>
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
=A0Density has only Abelian symmetry.<br>
=A0E=3D -15527.5614893031=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 16.14391=
0169347 Rises=3DF Damp=3DF<br>
=A0Gap=3D=A0=A0=A0=A0 0.140 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0=
.000<br>
=A0RMSDP=3D1.20D-01 MaxDP=3D5.33D+00 DE=3D 1.61D+01 OVMax=3D 0.00D+00<br>
<br clear=3D"all">
<u></u><u></u></p>
<div>
<div>
<div>
<p class=3D"MsoNormal">... <br>
=A0Cycle=A0 21=A0 Pass 1=A0 IDiag=A0 1:<br>
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
=A0Density has only Abelian symmetry.<br>
=A0E=3D -15477.5366926019=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 30.84077=
0724979 Rises=3DF Damp=3DF<br>
=A0Gap=3D=A0=A0=A0 -0.764 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0=
00<br>
=A0RMSDP=3D4.30D-01 MaxDP=3D1.22D+01 DE=3D 3.08D+01 OVMax=3D 9.99D-01<br>
--- <br>
Cycle 128=A0 Pass 1=A0 IDiag=A0 1:<br>
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04<br>
=A0Density has only Abelian symmetry.<br>
=A0E=3D -15508.<a href=3D"tel:3772387534" value=3D"+913772387534" target=3D=
"_blank">3772387534</a>=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0 -379.79950625223=
9 Rises=3DF Damp=3DF<br>
=A0Gap=3D=A0=A0=A0 -6.289 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0=
00<br>
=A0RMSDP=3D2.67D-01 MaxDP=3D1.24D+01 DE=3D-3.80D+02 OVMax=3D 0.00D+00<br>
<br>
=A0&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; Convergence criterion not met.<=
br>
=A0SCF Done:=A0 E(RB-LYP) =3D=A0 -15508.3772388=A0=A0=A0=A0 A.U. after=A0 1=
29 cycles<br>
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0 0.2666D+00=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0057<br>
=A0KE=3D 1.542108113567D+04 PE=3D-4.402293015482D+04 EE=3D 9.770072457187D+=
03<br>
=A0Convergence failure -- run terminated.<br>
=A0Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46 2=
014.<br>
=A0Job cpu time:=A0 0 days=A0 0 hours=A0 1 minutes=A0 1.0 seconds.<br>
=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0=A0 9 Int=3D=A0=A0=A0=A0=A0 =
0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1<b=
r>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D <u></u><u></u></p>
</div>
<div>
<p class=3D"MsoNormal">I tried (a) SCF=3DUltrafine <br>
(b)SCF=3DQC<u></u><u></u></p>
</div>
<div>
<p class=3D"MsoNormal">(c)SCF=3DDM<u></u><u></u></p>
</div>
<div>
<p class=3D"MsoNormal">but it fails.<u></u><u></u></p>
</div>
<div>
<p class=3D"MsoNormal">Please help.<u></u><u></u></p>
</div>
<div>
<p class=3D"MsoNormal"><br>
-- <br>
Dr. Partha Sarathi Sengupta<br>
Associate Professor<br>
Vivekananda Mahavidyalaya, Burdwan <u></u><u></u></p>
</div>
</div>
</div>
</div>
</div></div></div>
</div>

</blockquote></div><br></div>

--001a11397d1cb4a12304f5b1f251--