From owner-chemistry@ccl.net Thu Jul 12 02:37:00 2012
From: "Arthur Zalevsky aozalevsky-.-gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Converting Molcas orbitals into Gamess orbitals
Message-Id: <-47205-120712021236-2557-zwxlylMK3b9sGGL1b1pDJA _ server.ccl.net>
X-Original-From: Arthur Zalevsky <aozalevsky|-|gmail.com>
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Date: Thu, 12 Jul 2012 10:12:29 +0400
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Sent to CCL by: Arthur Zalevsky [aozalevsky() gmail.com]
--14dae9ccd51039420404c49bd9ac
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You may try gabedit http://gabedit.sourceforge.net/home.html
However i'm not sure.
2012/7/12 John Keith john.keith],[gmail.com <owner-chemistry===ccl.net>
>
> Sent to CCL by: "John Keith" [john.keith^gmail.com]
> Hi All,
>
> I would like to see if someone, somewhere has a script or program that can
> convert ROHF orbitals from a Molcas Rasmol file into something readable
> with Gamess-US. I am aware this is not a trivial scripting exercise since
> Molcas uses pure spherical harmonics while Gamess reads and outputs
> orbitals in Cartesian format (even when running calculations using real
> spherical harmonics).
>
> Might someone know of a portable program that does the necessary
> transformations as Frisch and Schlegel outline?
>
> http://onlinelibrary.wiley.com/doi/10.1002/qua.560540202/abstract
>
> I checked the archive and see this issue was brought up a few years ago,
> but I couldn't find a solution posted.
>
> Thanks for your time,
>
> --john>
>
>
--14dae9ccd51039420404c49bd9ac
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You may try gabedit=C2=A0<a href=3D"http://gabedit.sourceforge.net/home.htm=
l">http://gabedit.sourceforge.net/home.html</a>=C2=A0<div>However i'm n=
ot sure.<br><br><div class=3D"gmail_quote">2012/7/12 John Keith john.keith]=
,[<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr"><<a href=
=3D"mailto:owner-chemistry===ccl.net" target=3D"_blank">owner-chemistry===ccl.n=
et</a>></span><br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: "John =C2=A0Keith" [john.keith^<a href=3D"http://=
gmail.com" target=3D"_blank">gmail.com</a>]<br>
Hi All,<br>
<br>
I would like to see if someone, somewhere has a script or program that can =
convert ROHF orbitals from a Molcas Rasmol file into something readable wit=
h Gamess-US. =C2=A0I am aware this is not a trivial scripting exercise sinc=
e Molcas uses pure spherical harmonics while Gamess reads and outputs orbit=
als in Cartesian format (even when running calculations using real spherica=
l harmonics).<br>
<br>
Might someone know of a portable program that does the necessary transforma=
tions as Frisch and Schlegel outline?<br>
<br>
<a href=3D"http://onlinelibrary.wiley.com/doi/10.1002/qua.560540202/abstrac=
t" target=3D"_blank">http://onlinelibrary.wiley.com/doi/10.1002/qua.5605402=
02/abstract</a><br>
<br>
I checked the archive and see this issue was brought up a few years ago, bu=
t I couldn't find a solution posted.<br>
<br>
Thanks for your time,<br>
<br>
--john<br>
<br>
<br>
<br>
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--14dae9ccd51039420404c49bd9ac--
From owner-chemistry@ccl.net Thu Jul 12 11:22:00 2012
From: "Zork Zou zorkzou|gmail.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: Converting Molcas orbitals into Gamess orbitals
Message-Id: <-47206-120712111821-25142-46TsBtbBTvsGzHr6xM2k9g#%#server.ccl.net>
X-Original-From: Zork Zou <zorkzou-*-gmail.com>
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Date: Thu, 12 Jul 2012 10:18:11 -0500
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Sent to CCL by: Zork Zou [zorkzou:gmail.com]
--14dae934095fc8be5704c4a378ce
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Hi John,
Four years ago, I tried to write such a program to convert HF/MCSCF
orbitals from MOLPRO/MOLCAS to GAMESS, but I gave it up later because there
are some difficulties.
The main problem comes from the "standard orientation" of the coordinates.
Since MOLPRO, MOLCAS, and GAMESS use different standard orientations for a
given symmetry, one has to read their source codes to understand
these standard orientations. If the relationship between two
different orientations is known, one may construct a rotation matrix to
rotate the Cartesian coordinates and the orbitals. A simpler way is to not
use symmetry, which will reduce the usefulness of the program.
In addition, the transformation method between Cartesian and spherical
functions is not unique. The convention in that paper is followed by
Gaussian, NBO, MOLPRO, GAMESS, and so on, but not by MOLCAS and some other
programs. This means that only Cartesian basis functions can be used in
your GAMESS and MOLCAS calculations. However, this may lead to some
numerical instabilities in some calculations (for example, relativistic
DKH).
I hope this will help.
Wenli
On Wed, Jul 11, 2012 at 4:52 PM, John Keith john.keith],[gmail.com <
owner-chemistry-x-ccl.net> wrote:
>
> Sent to CCL by: "John Keith" [john.keith^gmail.com]
> Hi All,
>
> I would like to see if someone, somewhere has a script or program that can
> convert ROHF orbitals from a Molcas Rasmol file into something readable
> with Gamess-US. I am aware this is not a trivial scripting exercise since
> Molcas uses pure spherical harmonics while Gamess reads and outputs
> orbitals in Cartesian format (even when running calculations using real
> spherical harmonics).
>
> Might someone know of a portable program that does the necessary
> transformations as Frisch and Schlegel outline?
>
> http://onlinelibrary.wiley.com/doi/10.1002/qua.560540202/abstract
>
> I checked the archive and see this issue was brought up a few years ago,
> but I couldn't find a solution posted.
>
> Thanks for your time,
>
> --john
>
>
--14dae934095fc8be5704c4a378ce
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
<div>Hi John,</div><div><br></div><div>Four years ago, I tried to write suc=
h a program to convert HF/MCSCF orbitals from MOLPRO/MOLCAS to GAMESS, but =
I gave it up later because there are some difficulties.</div><div><br></div=
>
<div>The main problem comes from the "standard orientation" of th=
e coordinates. Since MOLPRO, MOLCAS, and GAMESS use different standard orie=
ntations for a given symmetry, one has to read their source codes to unders=
tand these=A0standard orientations. If the relationship between two differe=
nt=A0orientations is known, one may construct a rotation matrix to rotate t=
he Cartesian coordinates and the orbitals.=A0A simpler way is to not use sy=
mmetry, which will reduce the usefulness of the program.</div>
<div><br></div><div>In addition, the transformation method between Cartesia=
n and spherical functions is not unique. The convention in that paper is fo=
llowed by Gaussian, NBO, MOLPRO, GAMESS, and so on, but not by MOLCAS and s=
ome other programs. This means that only Cartesian basis functions can be u=
sed in your GAMESS and MOLCAS calculations. However, this may lead to some =
numerical instabilities in some calculations (for example, relativistic DKH=
).</div>
<div><br></div><div>I hope this will help.</div><div><br></div><div>Wenli</=
div><div><br></div><br><div class=3D"gmail_quote">On Wed, Jul 11, 2012 at 4=
:52 PM, John Keith john.keith],[<a href=3D"http://gmail.com">gmail.com</a> =
<span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry-x-ccl.net" target=3D"=
_blank">owner-chemistry-x-ccl.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: "John =A0Keith" [john.keith^<a href=3D"http://gma=
il.com" target=3D"_blank">gmail.com</a>]<br>
Hi All,<br>
<br>
I would like to see if someone, somewhere has a script or program that can =
convert ROHF orbitals from a Molcas Rasmol file into something readable wit=
h Gamess-US. =A0I am aware this is not a trivial scripting exercise since M=
olcas uses pure spherical harmonics while Gamess reads and outputs orbitals=
in Cartesian format (even when running calculations using real spherical h=
armonics).<br>
<br>
Might someone know of a portable program that does the necessary transforma=
tions as Frisch and Schlegel outline?<br>
<br>
<a href=3D"http://onlinelibrary.wiley.com/doi/10.1002/qua.560540202/abstrac=
t" target=3D"_blank">http://onlinelibrary.wiley.com/doi/10.1002/qua.5605402=
02/abstract</a><br>
<br>
I checked the archive and see this issue was brought up a few years ago, bu=
t I couldn't find a solution posted.<br>
<br>
Thanks for your time,<br>
<br>
--john<br>
<br></blockquote></div>
--14dae934095fc8be5704c4a378ce--
From owner-chemistry@ccl.net Thu Jul 12 13:38:00 2012
From: "Jing Kong jkong(_)q-chem.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Reminder: Workshop on Electronic Structure Calculations preceding Fall ACS National Meeting at Philadelphia
Message-Id: <-47207-120712102437-15854-h3+8LACW4f12LiGw3m5arA*o*server.ccl.net>
X-Original-From: "Jing Kong" <jkong]-[q-chem.com>
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Date: Thu, 12 Jul 2012 10:24:24 -0400
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Sent to CCL by: "Jing Kong" [jkong!A!q-chem.com]
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Dear Colleague,
This is the last reminder about our workshop in conjunction with the ACS
National Meeting in Philadelphia in August this year. The workshop will be
held on the campus of University of Pennsylvania on Saturday the 18th, the
day before the ACS meeting starts. The workshop will consist of seminars
and hands-on tutorials. You will also have a unique opportunity to meet our
academic contributors since many of them (Martin Head-Gordon, Peter Gill,
Anna Krylov, Joe Subotnik, John Herbert, Ryan Steele, and many more
<http://www.q-chem.com/qchem-website/about-qchem4.html> ) are also coming to
the ACS meeting and holding a gathering on the same day. We are purposely
leaving the topics of the seminars open so that they can be decided
according to your interest
<http://www.q-chem.com/qchem-website/features4.htm> .
All workshop participants will receive a free four-month license for
unlimited use of Q-Chem 4.0. Please bring your own laptop computers for the
tutorials. The registration website is here:
http://www.q-chem.com/qchem-website/wsphil_hh.html
<http://click.icptrack.com/icp/relay.php?r=79619953&msgid=1098788&act=2L3L&c
=378887&destination=http%3A%2F%2Fwww.q-chem.com%2Fqchem-website%2Fwsphil_hh.
html> .
Please indicate the areas you would like the workshop to cover and the
developers you would like to meet. We will do our best to make arrangements
accordingly. We have extended the deadline for registration to July 29th.
Q-Chem is a comprehensive ab initio package and the recent release of Q-Chem
4.0 represents the state-of-the-art of methodology from the highest
performance DFT/HF calculations to high level post-HF correlation methods:
. Dispersion-corrected and double hybrid DFT functionals;
. Faster algorithms for DFT, HF and coupled-cluster calculations;
. Structures and vibrations of excited states with TD-DFT;
. Methods for mapping complicated potential energy surfaces;
. Efficient valence space models for strong correlation;
. More choices for excited states, solvation and charge-transfer;
. Effective Fragment Potential and QM/MM for large systems;
. Shared-memory for multicores and implementations for GPU's.
For a complete list of new features, please visit our website
http://www.q-chem.com/qchem-website/whatsNew4.html
<http://click.icptrack.com/icp/relay.php?r=79619953&msgid=1098788&act=2L3L&c
=378887&destination=http%3A%2F%2Fwww.q-chem.com%2Fqchem-website%2FwhatsNew4.
html> .
I apologize if you have received multiple copies of this message.
Happy Computing,
Jing Kong, PhD
CEO and Chief Scientist
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</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p>Dear =
Colleague,<o:p></o:p></p><p>This is the last reminder about our workshop =
in conjunction with the ACS National Meeting in Philadelphia in August =
this year. The workshop will be held on the campus of University of =
Pennsylvania on Saturday the 18th, the day before the ACS meeting =
starts. The workshop will consist of seminars and hands-on =
tutorials. You will also have a unique opportunity to meet our =
academic contributors since many of them (Martin Head-Gordon, =
Peter Gill, Anna Krylov, Joe Subotnik, John Herbert, Ryan =
Steele, and <a =
href=3D"http://www.q-chem.com/qchem-website/about-qchem4.html">many =
more</a>) are also coming to the ACS meeting and holding a gathering on =
the same day. We are purposely leaving the topics of the seminars =
open so that they can be decided <a =
href=3D"http://www.q-chem.com/qchem-website/features4.htm">according to =
your interest</a>.<o:p></o:p></p><p><strong>All workshop participants =
will receive a free four-month license for unlimited use of Q-Chem =
4.0.</strong> Please bring your own laptop computers for the =
tutorials. The registration website is here:<o:p></o:p></p><p><a =
href=3D"http://click.icptrack.com/icp/relay.php?r=3D79619953&msgid=3D=
1098788&act=3D2L3L&c=3D378887&destination=3Dhttp%3A%2F%2Fwww.=
q-chem.com%2Fqchem-website%2Fwsphil_hh.html">http://www.q-chem.com/qchem-=
website/wsphil_hh.html</a>. <o:p></o:p></p><p><strong>Please =
indicate the areas you would like the workshop to cover and the =
developers you would like to meet.</strong> We will do our best to =
make arrangements accordingly. We have extended the deadline for =
registration to July 29th.<o:p></o:p></p><p>Q-Chem is a comprehensive ab =
initio package and the recent release of Q-Chem 4.0 represents the =
state-of-the-art of methodology from the highest performance DFT/HF =
calculations to high level post-HF correlation methods:<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Dispersion-corrected =
and double hybrid DFT functionals;<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Faster algorithms for =
DFT, HF and coupled-cluster calculations;<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Structures and =
vibrations of excited states with TD-DFT;<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Methods for mapping =
complicated potential energy surfaces; <o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Efficient valence =
space models for strong correlation;<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• More choices for =
excited states, solvation and charge-transfer;<o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Effective Fragment =
Potential and QM/MM for large systems; <o:p></o:p></p><p =
style=3D'margin:0in;margin-bottom:.0001pt'>• Shared-memory for =
multicores and implementations for GPU's.<o:p></o:p></p><p>For a =
complete list of new features, please visit our website <a =
href=3D"http://click.icptrack.com/icp/relay.php?r=3D79619953&msgid=3D=
1098788&act=3D2L3L&c=3D378887&destination=3Dhttp%3A%2F%2Fwww.=
q-chem.com%2Fqchem-website%2FwhatsNew4.html">http://www.q-chem.com/qchem-=
website/whatsNew4.html</a>.<o:p></o:p></p><p>I apologize if you have =
received multiple copies of this message.<o:p></o:p></p><p>Happy =
Computing,<o:p></o:p></p><p class=3DMsoNormal>Jing Kong, PhD<span =
style=3D'font-size:11.0pt;font-family:"Cambria","serif";color:#1F497D'><o=
:p></o:p></span></p><p>CEO and Chief =
Scientist<o:p></o:p></p></div></body></html>
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