From owner-chemistry@ccl.net Mon Oct 11 02:05:00 2010
From: "Gerald Knizia knizia**theochem.uni-stuttgart.de" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: CCSD(T) calculation in MOLPRO and G09
Message-Id: <-42935-101011020152-25278-ys2nXOuwy+by4qkC4hjeiQ,+,server.ccl.net>
X-Original-From: Gerald Knizia <knizia*theochem.uni-stuttgart.de>
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Date: Mon, 11 Oct 2010 08:01:45 +0200
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Sent to CCL by: Gerald Knizia [knizia%%theochem.uni-stuttgart.de]
nazanin jamshidi na.jamshidi|a|gmail.com wrote:
> Would you please tell me what is the difference between CCSD(T)
> calculations in MOLPRO and G09 packages?
Molpro's CCSD(T) is very efficient, while G09's is rumored to not be terribly
fast.
> Is there any difference in accuracy?
Only indirectly. For the same method/basis combination (say, CCSD(T)/AVTZ) you
will get exactly the same number from both programs[*]. The indirect
difference might arise from possibly using larger and better basis sets in
Molpro than in G09. Furthermore Molpro features explicitly correlated coupled
cluster methods (CCSD(T)-F12), which will give you basis set limit results
already with augmented double- or triple-zeta basis sets, which would require
quadruple- or quintuple -zeta basis sets in a non-F12 calculation.
[*] For open-shell calculations there are some subtle issues, like use of UHF
vs RHF reference (Molpro uses RHF), and whether frozen core orbitals are
frozen before or after semi-canonicalization. Such issues typically have
negligible effect on relative energies.
--
Gerald Knizia
From owner-chemistry@ccl.net Mon Oct 11 02:39:00 2010
From: "Amin Ordikhani a.ordikhani||gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: make he most use of G98 on Win7
Message-Id: <-42936-101011021332-10652-MpwXBd0KjV+GnmR/KE8sCw^_^server.ccl.net>
X-Original-From: "Amin Ordikhani" <a.ordikhani!^!gmail.com>
Date: Mon, 11 Oct 2010 02:13:31 -0400
Sent to CCL by: "Amin Ordikhani" [a.ordikhani||gmail.com]
Hi Dear CCLers,
I am wondering how I can make the most use of G98 on windows! I am running on a PC (CPU intel i7,870,2.93GHz,RAM 8GB), but every time I run G98, it takes only 1.50GB of RAM and 15% of CPU. Any idea about increasing the memory and cpu usage?
Thanks in advance,
Amin Ordikhani
From owner-chemistry@ccl.net Mon Oct 11 04:12:00 2010
From: "Gkourmpis, Thomas Thomas.Gkourmpis**borealisgroup.com" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: make he most use of G98 on Win7
Message-Id: <-42937-101011041115-19947-Kk3j8A9mNVWgouhxb/SUVg]|[server.ccl.net>
X-Original-From: "Gkourmpis, Thomas" <Thomas.Gkourmpis|,|borealisgroup.com>
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Date: Mon, 11 Oct 2010 10:11:03 +0200
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Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis^borealisgroup.com]
Amin Hi
I am not an expert on this but I think that Gaussian for Windows is a 32bit application. Therefore the maximum memory allowed for use by the program is 2GB. If you want to use more memory you need to use a 64bit version of the program that exists currently for Unix/Linux OS only.
I hope this helps
Thomas
-----Original Message-----
> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com::ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com::ccl.net] On Behalf Of Amin Ordikhani a.ordikhani||gmail.com
Sent: Monday, October 11, 2010 8:14 AM
To: Gkourmpis, Thomas
Subject: CCL:G: make he most use of G98 on Win7
Sent to CCL by: "Amin Ordikhani" [a.ordikhani||gmail.com]
Hi Dear CCLers,
I am wondering how I can make the most use of G98 on windows! I am running on a PC (CPU intel i7,870,2.93GHz,RAM 8GB), but every time I run G98, it takes only 1.50GB of RAM and 15% of CPU. Any idea about increasing the memory and cpu usage?
Thanks in advance,
Amin Ordikhanihttp://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 Mon Oct 11 04:47:00 2010
From: "Herbert Fruchtl herbert.fruchtl]^[st-andrews.ac.uk" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL:G: CCSD(T) calculation in MOLPRO and G09
Message-Id: <-42938-101011035953-22987-jez0rMeBnwyGQYpA8sfQhA_-_server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl^-^st-andrews.ac.uk>
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Date: Mon, 11 Oct 2010 08:59:31 +0100
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl*o*st-andrews.ac.uk]
Without trying it out or looking into the manuals: if there is a significant
difference in energy, check if one of the programs uses frozen core (I'm rather
sure Gaussian does, don't know about Molpro) or if they correlate all orbitals.
Another source of differences may be the basis set. Molpro uses spherical
harmonics (5 d orbitals) for all basis sets by default; Gaussian sticks to the
number of d orbitals used in the development of the basis set (but it's always 7f).
HTH,
Herbert
Gerald Knizia knizia**theochem.uni-stuttgart.de wrote:
> Sent to CCL by: Gerald Knizia [knizia%%theochem.uni-stuttgart.de]
> nazanin jamshidi na.jamshidi|a|gmail.com wrote:
>> Would you please tell me what is the difference between CCSD(T)
>> calculations in MOLPRO and G09 packages?
>
> Molpro's CCSD(T) is very efficient, while G09's is rumored to not be terribly
> fast.
>
>> Is there any difference in accuracy?
>
> Only indirectly. For the same method/basis combination (say, CCSD(T)/AVTZ) you
> will get exactly the same number from both programs[*]. The indirect
> difference might arise from possibly using larger and better basis sets in
> Molpro than in G09. Furthermore Molpro features explicitly correlated coupled
> cluster methods (CCSD(T)-F12), which will give you basis set limit results
> already with augmented double- or triple-zeta basis sets, which would require
> quadruple- or quintuple -zeta basis sets in a non-F12 calculation.
>
> [*] For open-shell calculations there are some subtle issues, like use of UHF
> vs RHF reference (Molpro uses RHF), and whether frozen core orbitals are
> frozen before or after semi-canonicalization. Such issues typically have
> negligible effect on relative energies.
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
From owner-chemistry@ccl.net Mon Oct 11 22:42:00 2010
From: "Eric Scerri scerri.^.chem.ucla.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: latest issue - Foundations of Chemistry
Message-Id: <-42939-101011224028-25485-vKz3Avc1cNLPw7f9I58+OQ^server.ccl.net>
X-Original-From: Eric Scerri <scerri^chem.ucla.edu>
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Date: Mon, 11 Oct 2010 19:40:19 -0700
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Sent to CCL by: Eric Scerri [scerri^_^chem.ucla.edu]
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> Foundations of Chemistry
>
> Volume 12, Number 2 / October 2010
>
> http://www.springerlink.com/content/1386-4238/12/2/
>
>
>
> FIRST SPECIAL ISSUE ISPC 2008
>
> 95-96 Editorial =20
> 35=20
> =
Eric=20
> Scerri
>
> 97-99 ISPC 2008 =20
> editorial=20
> =
K=20
> . Ruthenberg
>
> 101-115 Causal concepts in chemical =20
> vernaculars Rom Harr=E9
> 117-122 The philosophical significance of Mendeleev=92s
> successful predictions of the properties of gallium =20=
> and scandium Michael Akeroyd
>
> 123-136 Chemistry and physics: no need for metaphysical =20
> glue J. van Brakel
>
> 137-148 On the history and prehistory of =20
> CO2 =20
> Jens Soentgen
>
> 149-157 Why orbitals do not =20
> exist=20
> ? =20=
> Mart=EDn Labarca and Olimpia Lombardi
>
> 159-166 Matters are not so clear on the physical =20
> side Olimpia Lombardi and Mario =20=
> Castagnino
>
> =
--------------------------------------------------------------------------=
--------------------------------------------------------------------------=
---------
>
> Eric Scerri, The Periodic Table, Its Story and Its Significance, =20
> Oxford University Press, 2007
> =
http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9=
780195305739
other books,
=
http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Dstripbooks&f=
ield-keywords=3Deric+scerri&x=3D0&y=3D0
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<html><body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
-webkit-line-break: after-white-space; "><div><br><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
primitive"><div class=3D"clearer"> <!-- Clear floating =
elements --> </div> </div> <div class=3D"heading view enumerative =
primitiveView"> <h2 class=3D"filters"> <font =
class=3D"Apple-style-span" color=3D"#F8192A">Foundations of =
Chemistry</font></h2><h2 class=3D"filters"><a =
href=3D"http://www.springerlink.com/content/1386-4238/12/" title=3D"View =
the volume of this issue">Volume 12</a>, Number 2 / October 2010 =
</h2><div class=3D"description"><a =
href=3D"http://www.springerlink.com/content/1386-4238/12/2/">http://www.sp=
ringerlink.com/content/1386-4238/12/2/</a></div><div =
class=3D"description"><br></div><div class=3D"description"><br></div><div =
class=3D"description"><br></div><p class=3D"viewTitle">FIRST SPECIAL =
ISSUE ISPC 2008</p><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><p =
class=3D"contextTag">95-96 <a =
href=3D"http://www.springerlink.com/content/k54062m882622411/">Editorial =
35</a> =
=
=
=
<a title=3D"View =
content where Author is Eric Scerri" =
href=3D"http://www.springerlink.com/content/?Author=3DEric+Scerri">Eric =
Scerri</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><p =
class=3D"contextTag">97-99 <a =
href=3D"http://www.springerlink.com/content/w3j2718h4p8r5744/">ISPC 2008 =
editorial</a> =
=
=
=
<a title=3D"View content where Author is K. =
Ruthenberg" =
href=3D"http://www.springerlink.com/content/?Author=3DK.+Ruthenberg">K. =
Ruthenberg</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><div>101-115 =
<a =
href=3D"http://www.springerlink.com/content/70x761p142uq36m5/">Causal =
concepts in chemical vernaculars</a> =
=
<a title=3D"View =
content where Author is Rom Harr=E9" =
href=3D"http://www.springerlink.com/content/?Author=3DRom+Harr%c3%a9">Rom =
Harr=E9</a></div></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><div>117-122 =
<a =
href=3D"http://www.springerlink.com/content/q803g33757338752/">The =
philosophical significance of Mendeleev=92s </a></div><p =
class=3D"contextTag"> =
<a =
href=3D"http://www.springerlink.com/content/q803g33757338752/">successful =
predictions of the properties of gallium and scandium</a> =
<a title=3D"View content where Author is Michael Akeroyd" =
href=3D"http://www.springerlink.com/content/?Author=3DMichael+Akeroyd">Mic=
hael Akeroyd</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
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class=3D"contextTag">123-136 <a =
href=3D"http://www.springerlink.com/content/a753l4148321w502/">Chemistry =
and physics: no need for metaphysical glue</a> =
<a title=3D"View =
content where Author is J. van Brakel" =
href=3D"http://www.springerlink.com/content/?Author=3DJ.+van+Brakel">J. =
van Brakel</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
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href=3D"http://www.springerlink.com/content/pq25576040324532/">On the =
history and prehistory of CO</a><sub><a =
href=3D"http://www.springerlink.com/content/pq25576040324532/">2</a> =
=
=
=
</sub><a title=3D"View content where Author is Jens Soentgen" =
href=3D"http://www.springerlink.com/content/?Author=3DJens+Soentgen">Jens =
Soentgen</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><p =
class=3D"contextTag">149-157 <a =
href=3D"http://www.springerlink.com/content/u866811912605240/">Why =
orbitals do not exist?</a> =
=
=
<a =
title=3D"View content where Author is Mart=EDn Labarca" =
href=3D"http://www.springerlink.com/content/?Author=3DMart%c3%adn+Labarca"=
>Mart=EDn Labarca</a> <font class=3D"Apple-style-span" =
color=3D"#3160FD">and</font> <a title=3D"View content where Author is =
Olimpia Lombardi" =
href=3D"http://www.springerlink.com/content/?Author=3DOlimpia+Lombardi">Ol=
impia Lombardi</a></p></li></ul></div></div></blockquote><blockquote =
type=3D"cite"><div style=3D"word-wrap: break-word; -webkit-nbsp-mode: =
space; -webkit-line-break: after-white-space; "><div class=3D"heading =
view enumerative primitiveView"><ul class=3D"manifest primitiveManifest" =
data-code=3D"L6546WXL00U6"><li class=3D"primitive contribution =
journalArticle rightsFetched" data-code=3D"K54062M882622411"><p =
class=3D"contextTag">159-166 <a =
href=3D"http://www.springerlink.com/content/t13551r70585q4h8/">Matters =
are not so clear on the physical side</a> =
=
<a title=3D"View content where =
Author is Olimpia Lombardi" =
href=3D"http://www.springerlink.com/content/?Author=3DOlimpia+Lombardi">Ol=
impia Lombardi</a> <font class=3D"Apple-style-span" =
color=3D"#3467FD">and</font> <a title=3D"View content where Author is =
Mario Castagnino" =
href=3D"http://www.springerlink.com/content/?Author=3DMario+Castagnino">Ma=
rio =
Castagnino</a></p><div>---------------------------------------------------=
--------------------------------------------------------------------------=
--------------------------------</div></li></ul><div =
class=3D"description"><br></div></div><div apple-content-edited=3D"true"> =
<div style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
-webkit-line-break: after-white-space; "><div><span =
class=3D"Apple-style-span" style=3D"color: rgb(248, 33, 44); font-size: =
12px; font-style: italic; font-weight: bold; ">Eric Scerri, The Periodic =
Table, Its Story and Its Significance, Oxford University Press, =
2007</span></div><div><span class=3D"Apple-style-span" style=3D"color: =
rgb(248, 33, 44); font-size: 12px; font-style: italic; font-weight: =
bold; "></span><span class=3D"Apple-style-span" style=3D"font-size: =
12px; "><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&ci=3D9780195305739">http://www.oup.com/us/catalog/general/subject/Ch=
emistry/?view=3Dusa&ci=3D9780195305739</a></span></div></div></div></d=
iv></blockquote><div> other books,</div> <a =
href=3D"http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Dstri=
pbooks&field-keywords=3Deric+scerri&x=3D0&y=3D0">http://www.am=
azon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Dstripbooks&field-keyw=
ords=3Deric+scerri&x=3D0&y=3D0</a></div><div><br><br></div><div><b=
r></div><br></body></html>=
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