From owner-chemistry@ccl.net Tue Nov  9 00:49:00 2010
From: "Vinay Ganapathy vinayganapathy.bhu%x%gmail.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: Requesting help to solve this problem
Message-Id: <-43103-101108233928-25587-oTvewc81qBCHV0axG72MNQ . server.ccl.net>
X-Original-From: "Vinay  Ganapathy" <vinayganapathy.bhu~~gmail.com>
Date: Mon, 8 Nov 2010 23:39:26 -0500


Sent to CCL by: "Vinay  Ganapathy" [vinayganapathy.bhu]^[gmail.com]
 Cartesian Forces:  Max     0.006320128 RMS            -NAN

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000000000 RMS            -NAN
 Search for a local minimum.
 Step number  20 out of a maximum of 240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  3  4  2  6
                                                        7  8  9 10 11

                                                       12 13 14 15  5

                                                       17 16 19 18 20
     Eigenvalues ---        NAN       NAN       NAN       NAN     NAN        
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
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     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
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     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
     Eigenvalues ---        NAN
 RFO could not converge Lambda in  999 iterations.
 Linear search skipped for unknown reason.
 Error termination via Lnk1e in /home/pkg/lic/g03/linuxppc/g03/l103.exe at Tue Nov  9 04:39:37 2010.
 Job cpu time:  0 days  0 hours  7 minutes 60.0 seconds.
 File lengths (MBytes):  RWF=   1749 Int=      0 D2E=      0 Chk=     36 Scr=      1


From owner-chemistry@ccl.net Tue Nov  9 02:39:00 2010
From: "Jean Jules FIFEN julesfifen]|[gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL:G: RICC2
Message-Id: <-43104-101109023334-23913-OrvLLQS/lI8RGDw/I2r21w:-:server.ccl.net>
X-Original-From: Jean Jules FIFEN <julesfifen|,|gmail.com>
Content-Type: multipart/alternative; boundary=0015175cb2fcbeacb6049499c15f
Date: Tue, 9 Nov 2010 08:33:28 +0100
MIME-Version: 1.0


Sent to CCL by: Jean Jules FIFEN [julesfifen]![gmail.com]
--0015175cb2fcbeacb6049499c15f
Content-Type: text/plain; charset=ISO-8859-1

Dear Zhou,
In my knowledge, on Turbomole, RICC2 calculates electronic excitation
energies, transition moments and properties of excited states at the CIS,
CIS(D), ADC(2) and CC2 level using either a closed-shell RHF or a UHF SCF
reference function. Calculates MP2 energies and gradients, ... These types
of jobs can be done also by others softwares, particularly gaussian software
(the newest version is gaussian09)

On 9 November 2010 03:50, Zhou Panwang pwzhou .. gmail.com <
owner-chemistry%a%ccl.net> wrote:

> Dear All:
>
> Is there any other program that can perform RICC2 calculations except
> Turbomole?
>
> --
> ========================================
> Panwang Zhou
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379195 Fax: 0411-84675584
> ========================================
>
>

--0015175cb2fcbeacb6049499c15f
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<div dir=3D"ltr">Dear Zhou,<br>In my knowledge, on Turbomole, RICC2 calcula=
tes electronic excitation energies, transition moments and properties of ex=
cited states at the CIS, CIS(D), ADC(2) and CC2 level using either a closed=
-shell RHF or a UHF SCF reference function. Calculates MP2 energies and gra=
dients, ... These types of jobs can be done also by others softwares, parti=
cularly gaussian software (the newest version is gaussian09)<br>
<br><div class=3D"gmail_quote">On 9 November 2010 03:50, Zhou Panwang pwzho=
u .. <a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a hr=
ef=3D"mailto:owner-chemistry%a%ccl.net">owner-chemistry%a%ccl.net</a>&gt;</span=
> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde=
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear All:<br><br>=
Is there any other program that can perform RICC2 calculations except Turbo=
mole?<br clear=3D"all">
<font color=3D"#888888"><br>-- <br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D<br>Panwang Zhou<br>State Key Laboratory of Molecular Reaction Dynami=
cs<br>

Dalian Institute of Chemical Physics<br>Chinese Academy of Sciences.<br>Tel=
: 0411-84379195 Fax: 0411-84675584<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D<br><div style=3D"display: inline;"></div><br>
<div style=3D"display: inline;"></div>
</font></blockquote></div><br><br clear=3D"all"><br><br>
</div>

--0015175cb2fcbeacb6049499c15f--


From owner-chemistry@ccl.net Tue Nov  9 03:14:00 2010
From: "Jean Jules FIFEN julesfifen|-|gmail.com" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL:G: Requesting help to solve this problem
Message-Id: <-43105-101109023824-6358-fGw5JwRp9ypTokcmzeOEtw~!~server.ccl.net>
X-Original-From: Jean Jules FIFEN <julesfifen .. gmail.com>
Content-Type: multipart/alternative; boundary=00163630f83504ea55049499d307
Date: Tue, 9 Nov 2010 08:38:18 +0100
MIME-Version: 1.0


Sent to CCL by: Jean Jules FIFEN [julesfifen+/-gmail.com]
--00163630f83504ea55049499d307
Content-Type: text/plain; charset=ISO-8859-1

Please, I think you may mention  what type of software are using for? And
which calculations are you doing?

Jules.

On 9 November 2010 05:39, Vinay Ganapathy vinayganapathy.bhu%x%gmail.com <
owner-chemistry ~~ ccl.net> wrote:

>
> Sent to CCL by: "Vinay  Ganapathy" [vinayganapathy.bhu]^[gmail.com]
>  Cartesian Forces:  Max     0.006320128 RMS            -NAN
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Internal  Forces:  Max     0.000000000 RMS            -NAN
>  Search for a local minimum.
>  Step number  20 out of a maximum of 240
>  All quantities printed in internal units (Hartrees-Bohrs-Radians)
>  Update second derivatives using D2CorX and points  1  3  4  2  6
>                                                        7  8  9 10 11
>
>                                                       12 13 14 15  5
>
>                                                       17 16 19 18 20
>     Eigenvalues ---        NAN       NAN       NAN       NAN     NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN       NAN       NAN       NAN       NAN
>     Eigenvalues ---        NAN
>  RFO could not converge Lambda in  999 iterations.
>  Linear search skipped for unknown reason.
>  Error termination via Lnk1e in /home/pkg/lic/g03/linuxppc/g03/l103.exe at
> Tue Nov  9 04:39:37 2010.
>  Job cpu time:  0 days  0 hours  7 minutes 60.0 seconds.
>  File lengths (MBytes):  RWF=   1749 Int=      0 D2E=      0 Chk=     36
> Scr=      1>
>
>

--00163630f83504ea55049499d307
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Please, I think you may mention=A0 what type of software a=
re using for? And which calculations are you doing?<br><br>Jules.<br><br><d=
iv class=3D"gmail_quote">On 9 November 2010 05:39, Vinay Ganapathy vinaygan=
apathy.bhu%x%<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&=
lt;<a href=3D"mailto:owner-chemistry ~~ ccl.net">owner-chemistry ~~ ccl.net</a>&g=
t;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde=
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>
Sent to CCL by: &quot;Vinay =A0Ganapathy&quot; [vinayganapathy.bhu]^[<a hre=
f=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
=A0Cartesian Forces: =A0Max =A0 =A0 0.006320128 RMS =A0 =A0 =A0 =A0 =A0 =A0=
-NAN<br>
<br>
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=
<br>
=A0Berny optimization.<br>
=A0Internal =A0Forces: =A0Max =A0 =A0 0.000000000 RMS =A0 =A0 =A0 =A0 =A0 =
=A0-NAN<br>
=A0Search for a local minimum.<br>
=A0Step number =A020 out of a maximum of 240<br>
=A0All quantities printed in internal units (Hartrees-Bohrs-Radians)<br>
=A0Update second derivatives using D2CorX and points =A01 =A03 =A04 =A02 =
=A06<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07 =A08 =A09 10 11<br>
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12 13 14 15 =A05<br>
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 17 16 19 18 20<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN=
 =A0 =A0 =A0 NAN =A0 =A0 =A0 NAN<br>
 =A0 =A0 Eigenvalues --- =A0 =A0 =A0 =A0NAN<br>
=A0RFO could not converge Lambda in =A0999 iterations.<br>
=A0Linear search skipped for unknown reason.<br>
=A0Error termination via Lnk1e in /home/pkg/lic/g03/linuxppc/g03/l103.exe a=
t Tue Nov =A09 04:39:37 2010.<br>
=A0Job cpu time: =A00 days =A00 hours =A07 minutes 60.0 seconds.<br>
=A0File lengths (MBytes): =A0RWF=3D =A0 1749 Int=3D =A0 =A0 =A00 D2E=3D =A0=
 =A0 =A00 Chk=3D =A0 =A0 36 Scr=3D =A0 =A0 =A01<br>
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</blockquote></div><br><br clear=3D"all"><br>
</div>

--00163630f83504ea55049499d307--


From owner-chemistry@ccl.net Tue Nov  9 03:49:00 2010
From: "Indu Kaul indu.kaul]_[iiserpune.ac.in" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: difference in BSSE calculation results in NWCHem and Gaussian
Message-Id: <-43106-101109013121-23530-kuOn/jYh9qd8O0coJBtaaA(~)server.ccl.net>
X-Original-From: "Indu  Kaul" <indu.kaul##iiserpune.ac.in>
Date: Tue, 9 Nov 2010 01:31:19 -0500


Sent to CCL by: "Indu  Kaul" [indu.kaul^iiserpune.ac.in]
Can somebody explain the difference in the BSSE Calculation results while running the same job in Gaussian and NWCHem....Ihave ran the job for water-ammonia cluster in m05-2x/6-31g

In NWChem

BSSE = 0.001774669 hartree
BSSE Corrected energy = -132.89948836 hartree

In Gaussian

BSSE= 0.00165022 hartree
BSSE Corrected energy = -132.89804157 hartree


From owner-chemistry@ccl.net Tue Nov  9 04:24:00 2010
From: "serge.dom serge.dom**gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: CCSD(T) question
Message-Id: <-43107-101109023825-6375-pT6mV+gSJBoRYgYIYPaYxA%server.ccl.net>
X-Original-From: "serge.dom" <serge.dom|,|gmail.com>
Content-Type: multipart/alternative; boundary=20cf30433fa80fa82e049499d394
Date: Tue, 9 Nov 2010 09:38:18 +0200
MIME-Version: 1.0


Sent to CCL by: "serge.dom" [serge.dom a gmail.com]
--20cf30433fa80fa82e049499d394
Content-Type: text/plain; charset=ISO-8859-1

Hello,

In the output of UCCSD(T) calculation with G09 (quartet state) I found
following
information which I do not know exactly how to understand. Do you know what
this information actually means and how can I use it?

Thank you in advance  Serge


NORM(A)=   0.15833867D+01
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
    BB           35        48           -0.147817D+00
    BB           35        58           -0.122842D+00
    BB           36        39           -0.175283D+00
    BB           36        40            0.283614D+00
    BB           36        45           -0.289004D+00
    BB           36        48            0.501319D+00
    BB           36        52            0.205105D+00
    BB           36        58            0.401853D+00
    BB           36        74           -0.170499D+00
    BB           36        86            0.135651D+00
 Largest amplitude= 5.01D-01

--20cf30433fa80fa82e049499d394
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--20cf30433fa80fa82e049499d394--


From owner-chemistry@ccl.net Tue Nov  9 04:59:00 2010
From: "Panwang Zhou pwzhou^^gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: RICC2
Message-Id: <-43108-101109040433-30925-XfYdgoBpfZJQ4jQwg2HDpA{}server.ccl.net>
X-Original-From: "Panwang Zhou" <pwzhou-$-gmail.com>
Content-Language: zh-cn
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0004_01CB8030.2915C830"
Date: Tue, 9 Nov 2010 17:04:18 +0800
MIME-Version: 1.0


Sent to CCL by: "Panwang Zhou" [pwzhou]~[gmail.com]
This is a multipart message in MIME format.

------=_NextPart_000_0004_01CB8030.2915C830
Content-Type: text/plain;
	charset="gb2312"
Content-Transfer-Encoding: quoted-printable

Thanks for your comment.

=20

We have the G09 software, and I have checked all the keywords in =
Gaussian
09, I found that the G09 can calculates electronic excitation energies,
transition moments and properties of excited states at the CIS, CIS(D)
level, however, I didn=A1=AFt find any keyword is related to CC2.=20

=20

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Panwang Zhou  =20
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

=20

=B7=A2=BC=FE=C8=CB: owner-chemistry+pwzhou=3D=3Dgmail.com]=[ccl.net
[mailto:owner-chemistry+pwzhou=3D=3Dgmail.com]=[ccl.net] =B4=FA=B1=ED Jean =
Jules FIFEN
julesfifen]|[gmail.com
=B7=A2=CB=CD=CA=B1=BC=E4: 2010=C4=EA11=D4=C29=C8=D5 15:33
=CA=D5=BC=FE=C8=CB: Zhou, Panwang 
=D6=F7=CC=E2: CCL:G: RICC2

=20

Dear Zhou,
In my knowledge, on Turbomole, RICC2 calculates electronic excitation
energies, transition moments and properties of excited states at the =
CIS,
CIS(D), ADC(2) and CC2 level using either a closed-shell RHF or a UHF =
SCF
reference function. Calculates MP2 energies and gradients, ... These =
types
of jobs can be done also by others softwares, particularly gaussian =
software
(the newest version is gaussian09)

On 9 November 2010 03:50, Zhou Panwang pwzhou .. gmail.com
<owner-chemistry#ccl.net> wrote:

Dear All:

Is there any other program that can perform RICC2 calculations except
Turbomole?

--=20
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Panwang Zhou
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

=20






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xmlns=3D"http://www.w3.org/TR/REC-html40"><head><meta name=3DGenerator =
content=3D"Microsoft Word 14 (filtered medium)"><style><!--
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<o:idmap v:ext=3D"edit" data=3D"1" />
</o:shapelayout></xml><![endif]--></head><body lang=3DZH-CN link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal><span =
lang=3DEN-US style=3D'color:#1F497D'>Thanks for your =
comment.<o:p></o:p></span></p><p class=3DMsoNormal><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span lang=3DEN-US =
style=3D'color:#4F81BD'>We have the G09 software, and I have checked all =
the keywords in Gaussian 09, I found that the G09 can calculates =
electronic excitation energies, transition moments and properties of =
excited states at the CIS, CIS(D) level, however, I didn=A1=AFt find any =
keyword is related to CC2. <o:p></o:p></span></p><p =
class=3DMsoNormal><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal =
style=3D'text-align:justify;text-justify:inter-ideograph'><span =
lang=3DEN-US =
style=3D'font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>Pan=
wang Zhou&nbsp;&nbsp; <br>State Key Laboratory of Molecular Reaction =
Dynamics<br>Dalian Institute of Chemical Physics<br>Chinese Academy of =
Sciences.<br>Tel: 0411-84379195 Fax: =
0411-84675584<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D<o:p></o:p></span></p><p class=3DMsoNormal><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><b><span =
style=3D'font-size:10.0pt;font-family:SimSun'>=B7=A2=BC=FE=C8=CB<span =
lang=3DEN-US>:</span></span></b><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:SimSun'> =
owner-chemistry+pwzhou=3D=3Dgmail.com]=[ccl.net =
[mailto:owner-chemistry+pwzhou=3D=3Dgmail.com]=[ccl.net] </span><b><span =
style=3D'font-size:10.0pt;font-family:SimSun'>=B4=FA=B1=ED =
</span></b><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:SimSun'>Jean Jules FIFEN =
julesfifen]|[gmail.com<br></span><b><span =
style=3D'font-size:10.0pt;font-family:SimSun'>=B7=A2=CB=CD=CA=B1=BC=E4<sp=
an lang=3DEN-US>:</span></span></b><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:SimSun'> 2010</span><span =
style=3D'font-size:10.0pt;font-family:SimSun'>=C4=EA<span =
lang=3DEN-US>11</span>=D4=C2<span lang=3DEN-US>9</span>=C8=D5<span =
lang=3DEN-US> 15:33<br></span><b>=CA=D5=BC=FE=C8=CB<span =
lang=3DEN-US>:</span></b><span lang=3DEN-US> Zhou, Panwang =
<br></span><b>=D6=F7=CC=E2<span lang=3DEN-US>:</span></b><span =
lang=3DEN-US> CCL:G: RICC2<o:p></o:p></span></span></p><p =
class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p><div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'><span lang=3DEN-US>Dear =
Zhou,<br>In my knowledge, on Turbomole, RICC2 calculates electronic =
excitation energies, transition moments and properties of excited states =
at the CIS, CIS(D), ADC(2) and CC2 level using either a closed-shell RHF =
or a UHF SCF reference function. Calculates MP2 energies and gradients, =
... These types of jobs can be done also by others softwares, =
particularly gaussian software (the newest version is =
gaussian09)<o:p></o:p></span></p><div><p class=3DMsoNormal><span =
lang=3DEN-US>On 9 November 2010 03:50, Zhou Panwang pwzhou .. <a =
href=3D"http://gmail.com">gmail.com</a> &lt;<a =
href=3D"mailto:owner-chemistry#ccl.net">owner-chemistry#ccl.net</a>&gt; =
wrote:<o:p></o:p></span></p><p class=3DMsoNormal><span lang=3DEN-US>Dear =
All:<br><br>Is there any other program that can perform RICC2 =
calculations except Turbomole?<br clear=3Dall><span =
style=3D'color:#888888'><br>-- =
<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>Panwang =
Zhou<br>State Key Laboratory of Molecular Reaction Dynamics<br>Dalian =
Institute of Chemical Physics<br>Chinese Academy of Sciences.<br>Tel: =
0411-84379195 Fax: =
0411-84675584<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<o:p></o:p=
></span></span></p><p class=3DMsoNormal><span lang=3DEN-US =
style=3D'color:#888888'><o:p>&nbsp;</o:p></span></p></div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'><span =
lang=3DEN-US><br><br =
clear=3Dall><o:p></o:p></span></p></div></div></body></html>
------=_NextPart_000_0004_01CB8030.2915C830--


From owner-chemistry@ccl.net Tue Nov  9 05:33:00 2010
From: "Jean Jules FIFEN julesfifen]~[gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: difference in BSSE calculation results in NWCHem and Gaussian
Message-Id: <-43109-101109050314-18220-fXiAtCTXmcEsuf3eAk9hyw .. server.ccl.net>
X-Original-From: Jean Jules FIFEN <julesfifen ~~ gmail.com>
Content-Type: multipart/alternative; boundary=20cf301cc3c06d59f404949bd742
Date: Tue, 9 Nov 2010 11:02:41 +0100
MIME-Version: 1.0


Sent to CCL by: Jean Jules FIFEN [julesfifen]-[gmail.com]
--20cf301cc3c06d59f404949bd742
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I think that, the difference in such results is mainly due to the difference
on algorithms used within each software to conduct such computations. So
that you can compare results with experience and derive the better results
and the best software to use.

Best regards,

Jules.

On 9 November 2010 07:31, Indu Kaul indu.kaul]_[iiserpune.ac.in <
owner-chemistry+/-ccl.net> wrote:

>
> Sent to CCL by: "Indu  Kaul" [indu.kaul^iiserpune.ac.in]
> Can somebody explain the difference in the BSSE Calculation results while
> running the same job in Gaussian and NWCHem....Ihave ran the job for
> water-ammonia cluster in m05-2x/6-31g
>
> In NWChem
>
> BSSE = 0.001774669 hartree
> BSSE Corrected energy = -132.89948836 hartree
>
> In Gaussian
>
> BSSE= 0.00165022 hartree
> BSSE Corrected energy = -132.89804157 hartree>
>
>

--20cf301cc3c06d59f404949bd742
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<div dir=3D"ltr">I think that, the difference in such results is mainly due=
 to the difference on algorithms used within each software to conduct such =
computations. So that you can compare results with experience and derive th=
e better results and the best software to use.<br>
<br>Best regards,<br><br>Jules.<br><br><div class=3D"gmail_quote">On 9 Nove=
mber 2010 07:31, Indu Kaul indu.kaul]_[<a href=3D"http://iiserpune.ac.in">i=
iserpune.ac.in</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry+/-=
ccl.net">owner-chemistry+/-ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde=
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>
Sent to CCL by: &quot;Indu =A0Kaul&quot; [indu.kaul^<a href=3D"http://iiser=
pune.ac.in" target=3D"_blank">iiserpune.ac.in</a>]<br>
Can somebody explain the difference in the BSSE Calculation results while r=
unning the same job in Gaussian and NWCHem....Ihave ran the job for water-a=
mmonia cluster in m05-2x/6-31g<br>
<br>
In NWChem<br>
<br>
BSSE =3D 0.001774669 hartree<br>
BSSE Corrected energy =3D -132.89948836 hartree<br>
<br>
In Gaussian<br>
<br>
BSSE=3D 0.00165022 hartree<br>
BSSE Corrected energy =3D -132.89804157 hartree<br>
<br>
<br>
<br>
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--20cf301cc3c06d59f404949bd742--


From owner-chemistry@ccl.net Tue Nov  9 06:09:00 2010
From: "Gerald Knizia knizia(0)theochem.uni-stuttgart.de" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: CCSD(T) question
Message-Id: <-43110-101109052512-10158-i9RZM/+66KUIOqYenAwodQ|,|server.ccl.net>
X-Original-From: Gerald Knizia <knizia*theochem.uni-stuttgart.de>
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Date: Tue, 9 Nov 2010 11:25:05 +0100
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Sent to CCL by: Gerald Knizia [knizia]![theochem.uni-stuttgart.de]
On Tuesday 09 November 2010 08:38, serge.dom serge.dom**gmail.com wrote:
> In the output of UCCSD(T) calculation with G09 (quartet state) I found
> following information which I do not know exactly how to understand.
> Do you know what this information actually means and how can I use
> it? 
>
> NORM(A)=   0.15833867D+01
>  Dominant configurations:
>  ***********************
>  Spin Case        I    J    A    B          Value
> [...]
>     BB           36        48            0.501319D+00
>     BB           36        52            0.205105D+00
>     BB           36        58            0.401853D+00
> [...]
>  Largest amplitude= 5.01D-01

I'm not an expert on Gaussian, but if this states that you have single CCSD 
amplitudes with values exceeding 0.5, then it means that your system has 
strong multiconfiguration character and that you should rather be doing MRCI 
than CCSD.
-- 
Gerald Knizia


From owner-chemistry@ccl.net Tue Nov  9 06:44:00 2010
From: "Gerald Knizia knizia],[theochem.uni-stuttgart.de" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: RICC2
Message-Id: <-43111-101109052148-6525-EfSnuIES4i4+8Elo/U4gZg[*]server.ccl.net>
X-Original-From: Gerald Knizia <knizia^theochem.uni-stuttgart.de>
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Date: Tue, 9 Nov 2010 11:21:41 +0100
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Sent to CCL by: Gerald Knizia [knizia(~)theochem.uni-stuttgart.de]
On Tuesday 09 November 2010 03:50, Zhou Panwang pwzhou .. gmail.com wrote:
> Is there any other program that can perform RICC2 calculations except
> Turbomole?

Molpro also has a LT-DF-LCC2 program (Laplace-transform density-fitting local 
CC2) written by Kats and Schuetz, which can do excited state calculations. 
"DF" is the same as "RI", local means that it can do local approximations for 
treating large molecules.
-- 
Gerald Knizia


From owner-chemistry@ccl.net Tue Nov  9 08:16:00 2010
From: "FyD fyd(-)q4md-forcefieldtools.org" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Release of R.E.D. Server 2.0
Message-Id: <-43112-101109051856-2751-I0n5Hm8VsIH6pEEkWXOe1A,server.ccl.net>
X-Original-From: FyD <fyd]~[q4md-forcefieldtools.org>
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Date: Tue, 09 Nov 2010 11:18:50 +0100
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Sent to CCL by: FyD [fyd=-=q4md-forcefieldtools.org]
Dear Jim,

> Rick is right, you are wrong, get over it and modify your description
> appropriately. Otherwise you are going to destroy the credibility of your
> R.E.D. tools/R.E.D. Server.

right? wrong? those seem quite simple words for a complex problem...

I have no problem correcting a statement made in the CCL mailing or on  
our web site - if I am convinced. This is not the case: simply because  
I believe in our project.

Consequently, to clearly answer to You: No, I am not going to correct  
any of the
statements I made.

This is a highly competitive field. And for sure, all is allowed: I  
see that every day. All our project is available on the web at  
http://q4md-forcefieldtools.org/ under the GNU General Public License.  
Users will judge, and fortunately, everybody does not have to agree  
with our approach ;-)

regards, Francois


From owner-chemistry@ccl.net Tue Nov  9 08:51:00 2010
From: "DIEGOI GOMEZ darkego21+/-yahoo.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: RICC2
Message-Id: <-43113-101109025426-18793-om35ALVA4IZhmzWWEZWnJg**server.ccl.net>
X-Original-From: DIEGOI GOMEZ <darkego21*|*yahoo.com>
Content-Type: multipart/alternative; boundary="0-690785134-1289289260=:34450"
Date: Mon, 8 Nov 2010 23:54:20 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: DIEGOI GOMEZ [darkego21::yahoo.com]
--0-690785134-1289289260=:34450
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Dear Panwang=0A=0ATake a look to MOLCAS...=0A=0Ahttp://www.teokem.lu.se/mol=
cas/=0A=0ADiego G=F3mez=0A=0A=0A=0A=0A________________________________=0AFr=
om: Zhou Panwang pwzhou .. gmail.com <owner-chemistry|*|ccl.net>=0ATo: "Gomez=
, Diego Armando " <darkego21|*|yahoo.com>=0ASent: Tue, November 9, 20=
10 3:50:28 AM=0ASubject: CCL: RICC2=0A=0ADear All:=0A=0AIs there any other =
program that can perform RICC2 calculations except Turbomole?=0A=0A-- =0A=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0APanwang Zhou=0AState Key La=
boratory of Molecular Reaction Dynamics=0ADalian Institute of Chemical Phys=
ics=0AChinese Academy of Sciences.=0ATel: 0411-84379195 Fax: 0411-84675584=
=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0A      
--0-690785134-1289289260=:34450
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<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:arial,helvetica,sans-serif;font-size:10p=
t"><div>Dear Panwang<br><br>Take a look to MOLCAS...<br><br><span><a target=
=3D"_blank" href=3D"http://www.teokem.lu.se/molcas/">http://www.teokem.lu.s=
e/molcas/</a></span><br><br>Diego G=F3mez<br></div><div style=3D"font-famil=
y: arial,helvetica,sans-serif; font-size: 10pt;"><br><div style=3D"font-fam=
ily: times new roman,new york,times,serif; font-size: 12pt;"><font face=3D"=
Tahoma" size=3D"2"><hr size=3D"1"><b><span style=3D"font-weight: bold;">Fro=
m:</span></b> Zhou Panwang pwzhou .. gmail.com &lt;owner-chemistry|*|ccl.net&=
gt;<br><b><span style=3D"font-weight: bold;">To:</span></b> "Gomez, Diego A=
rmando " &lt;darkego21|*|yahoo.com&gt;<br><b><span style=3D"font-weig=
ht: bold;">Sent:</span></b> Tue, November 9, 2010 3:50:28 AM<br><b><span st=
yle=3D"font-weight: bold;">Subject:</span></b> CCL: RICC2<br></font><br>=0A=
Dear All:<br><br>Is there any other program that can perform RICC2 calculat=
ions except Turbomole?<br clear=3D"all"><br>-- <br>=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D<br>Panwang Zhou<br>State Key Laboratory of Molecular =
Reaction Dynamics<br>=0A=0ADalian Institute of Chemical Physics<br>Chinese =
Academy of Sciences.<br>Tel: 0411-84379195 Fax: 0411-84675584<br>=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br><div style=3D"display: inline;"></d=
iv><br>=0A<div style=3D"visibility: hidden; display: inline;" id=3D"avg_ls_=
inline_popup"></div><style type=3D"text/css">#avg_ls_inline_popup {padding:=
0px 0px;margin-left:0px;margin-top:0px;width:240px;overflow:hidden;word-wra=
p:break-word;color:black;font-size:10px;text-align:left;line-height:13px;}<=
/style>=0A</div></div>=0A</div><br>=0A=0A      </body></html>
--0-690785134-1289289260=:34450--


From owner-chemistry@ccl.net Tue Nov  9 10:02:00 2010
From: "Marcelo Reis marceloreis^-^iqm.unicamp.br" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: bond lengths and angles for atoms groups of proteins
Message-Id: <-43114-101109024259-18125-K4obge8o3tcACbMWpQQCSw()server.ccl.net>
X-Original-From: "Marcelo  Reis" <marceloreis^iqm.unicamp.br>
Date: Tue, 9 Nov 2010 02:42:58 -0500


Sent to CCL by: "Marcelo  Reis" [marceloreis : iqm.unicamp.br]
Hello everyone,

I'm looking for tables for bond lengths and angles to the certain atomic groups of proteins such as CH, CH2, CH3, NH, NH2, NH3, OH and SH. I was wondering if someone have some idea where I can get those things.

Thank you so much in advance.

Marcelo
PhD candidate

PS: That's my first message in the CCL, sorry if I made some mistake.


From owner-chemistry@ccl.net Tue Nov  9 12:11:01 2010
From: "Van Dam, Hubertus J HubertusJJ.vanDam|a|pnl.gov" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: difference in BSSE calculation results in NWCHem and Gaussian
Message-Id: <-43115-101109121022-32096-+pru4QUvyy939xBuOOOiAQ{:}server.ccl.net>
X-Original-From: "Van Dam, Hubertus J" <HubertusJJ.vanDam{=}pnl.gov>
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Date: Tue, 9 Nov 2010 09:10:13 -0800
MIME-Version: 1.0


Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam|,|pnl.gov]
Hi Indu,

Doing these kinds of calculations with DFT there is always an issue with the quadrature grids. Quadrature grids in practice are always different between different codes. Meaning that for molecules it is virtually impossible to get the same energy with errors less than 1.0e-5 Hartree (for atoms you can get DFT energies to agree to high precision so that can give you a check on the implementation of the functionals). So if you want to compare codes your best bet is to first go back to Hartree-Fock and check the results there. If those results are different you can be pretty sure there is a discrepancy between the codes. Usually the Hartree-Fock results come out the same (to a high degree of accuracy). Comparing DFT results you would most likely need to use the most accurate quadrature grids. Even then better agreement than 1.0e-5 Hartree is pushing it. I hope this helps.

Best wishes,

    Huub van Dam

-----Original Message-----
> From: owner-chemistry+hubertus.vandam==pnl.gov,,ccl.net [mailto:owner-chemistry+hubertus.vandam==pnl.gov,,ccl.net] On Behalf Of Indu Kaul indu.kaul]_[iiserpune.ac.in
Sent: Monday, November 08, 2010 10:31 PM
To: Van Dam, Hubertus J
Subject: CCL:G: difference in BSSE calculation results in NWCHem and Gaussian


Sent to CCL by: "Indu  Kaul" [indu.kaul^iiserpune.ac.in]
Can somebody explain the difference in the BSSE Calculation results while running the same job in Gaussian and NWCHem....Ihave ran the job for water-ammonia cluster in m05-2x/6-31g

In NWChem

BSSE = 0.001774669 hartree
BSSE Corrected energy = -132.89948836 hartree

In Gaussian

BSSE= 0.00165022 hartree
BSSE Corrected energy = -132.89804157 hartreehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Tue Nov  9 13:49:00 2010
From: "John McKelvey jmmckel[A]gmail.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: G95 compiler issue
Message-Id: <-43116-101109131739-18497-RXas2LdUfOhuJ7NBQRbQog..server.ccl.net>
X-Original-From: John McKelvey <jmmckel{=}gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Tue, 9 Nov 2010 13:17:31 -0500
MIME-Version: 1.0


Sent to CCL by: John McKelvey [jmmckel^^^gmail.com]
Hello..

I am trying to compile a code which the second routine is called with
an argument such as 'second(integer)'..  At *compile* timeG95
complains that this is not standard..

Is there a G95 flag that will have it ignore what the compiler thinks
is incorrect and compile and link correctly using the code's own
second routine?

Thanks..

John

-- 
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel..gmail.com