From owner-chemistry@ccl.net Sat Jan 21 07:13:01 2012 From: "Robert Perkins cclnanolab=-=gmail.com" To: CCL Subject: CCL:G: SA/CASSCF Message-Id: <-46179-120121071123-18057-ftJKOUwlFLBFyDKJ/RP3bg^^server.ccl.net> X-Original-From: Robert Perkins Content-Type: multipart/alternative; boundary=f46d04083869c12abf04b708b1e4 Date: Sat, 21 Jan 2012 15:41:16 +0330 MIME-Version: 1.0 Sent to CCL by: Robert Perkins [cclnanolab/a\gmail.com] --f46d04083869c12abf04b708b1e4 Content-Type: text/plain; charset=ISO-8859-1 Hello: I would like to do CASSCF or state-averaged CASSCF calculations on large molecules. Which of the Gaussian, Gamess, or Dalton do you recommend? Thanks RP --f46d04083869c12abf04b708b1e4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello:
I would like to do CASSCF or state-averaged CASSCF calculations o= n large molecules. Which of the Gaussian, Gamess,=A0 or Dalton do you recom= mend?

Thanks
RP
--f46d04083869c12abf04b708b1e4-- From owner-chemistry@ccl.net Sat Jan 21 08:11:00 2012 From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre/./univ-provence.fr" To: CCL Subject: CCL:G: SA/CASSCF Message-Id: <-46180-120121080925-4635-LcH2UfeSkpQHojA3zoxV8w _ server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 21 Jan 2012 14:08:59 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre..univ-provence.fr] Molcas is by far the most efficient SA-CASSCF implementation for large molecules, thanks to the resolution of identity. Nicolas Ferré *** New address, new e-mail *** Université d'Aix-Marseille Institut de Chimie Radicalaire - UMR 7273 13397 Marseille Cedex 20, France Phone: +33 413550532 E-mail: nicolas.ferre * univ-amu.fr 2012/1/21 Robert Perkins cclnanolab=-=gmail.com : > Hello: > I would like to do CASSCF or state-averaged CASSCF calculations on large > molecules. Which of the Gaussian, Gamess,  or Dalton do you recommend? > > Thanks > RP From owner-chemistry@ccl.net Sat Jan 21 13:46:00 2012 From: "Wolf Ihlenfeldt wdi]_[xemistry.com" To: CCL Subject: CCL: Chemical Drawing Programs review Message-Id: <-46181-120121103653-16645-feCvI7T4IoOFkZxtkF8C7A===server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Type: multipart/alternative; boundary=20cf3005dee2a8925b04b70b9088 Date: Sat, 21 Jan 2012 16:36:46 +0100 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi]*[xemistry.com] --20cf3005dee2a8925b04b70b9088 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable On Fri, Jan 20, 2012 at 7:45 PM, maxim totrov max.:.molsoft.com < owner-chemistry],[ccl.net> wrote: > > > Yes, it is server-based. There is however an option to adjust the require= d > bandwidth (upper left corner menu, the default is 'broadband' which may b= e > too much for your location). The minimum bandwidth required is about the > same as for Internet radio. So if you can listen to international radio > stations over the Internet without hiccups and buffering phases in > streaming mode, it should work fine in minimal bandwidth mode, but with > connectivity below that, you may indeed have a problem. For normal users, > response time should be more than adequate. It has been in use for years = at > PubChem without significant complaints. > > > Wolf, i would think that the issue is latency rather than bandwidth. A > 10Mb link can have latencies in the hundreds of milliseconds - movies wou= ld > play just fine but server-based applets can still be a pain. Just my 2 > cents... > In this case, the issue is really more that of available bandwidth, though of course smaller latency results in better interactiveness, too. The capturing of user events and the return of updated structure image data is asynchronous. Older IE versions for some reason really dislike it when you issue overlapping image update Javascript commands for the same DOM object, i.e. the next update is already scheduled when the last one is still loading. This is handled without problems by other browsers, including newer IEs. The sketcher has different bandwidth modes - in the 'dialup' mode, which I would have recommended for this Chinese user, far fewer events are processed by the server (which, for example, makes atoms and bonds jump if you move them, while they move more smoothly in higher bandwidth modes), and the size of the returned images is reduced by technique like disabling anti-aliased rendering of fonts and bond lines, which has a notable effect on the byte size of the structure image file. In that mode, we actually tested the system via an ancient modem dial-up connection. The sketcher was absolutely usable, and that would be true even from the Chinese province, I suppose. Thanks for your comments! > > Max Totrov > > > > Fortunately such constraints become less and less of a problem even in > remote locations. The same is true for the use of antique browsers such a= s > your IE6 - which btw is still an officially supported system, with specia= l > consideration regarding image encoding, etc, - but only if your bandwidth > is not exceeded. IE6 reacts nastily if image display requests queue up..T= he > minimum IE version required by this software is actually IE4, which has > really limited JS capabilities, and cannot even display PNG images. > > > I selected the button "single bond" and clicked on the draw area,then it >> cost several seconds to generate bond on the screen. I guess it may fet= ch >> something from the server instead of generating them by the client itsel= f. >> Also, it made my IE explore crashed two times!! >> I have to say "ChemWriter" is much better, since it is fast and work >> well even on the IE6 explore. >> Sorry for my terrible english. >> >> Qiancheng >> >> >> 2012/1/19 Wolf Ihlenfeldt wdi/axemistry.com >> >>> >>> Strangely, this review is completely missing the technologically unique >>> Web sketcher originally developed for PubChem and accessible in an enha= nced >>> version at www.xemistry.com/edit/frame.html >>> >>> This tool is the only full-featured Web structure editor which is *not* >>> a plug-in (with all its platform and installation issues) nor a Java ap= plet >>> (with its own JVM engine presence and versioning problems, plus downloa= d >>> time issues). Compared to other Web editors of any kind, it can access= a >>> much broader range of Internet structure databases directly (over 2 doz= en >>> currently), and it supports a much larger list of I/O formats (for exam= ple, >>> it supports SDF3000 and original ChemDraw CDX/CDXML or ISISDraw skc/tgf >>> files as well as direct input and decoding of SMILES, SLN, JME strings, >>> PubChem CIDs, cas numbers, compound names, etc.). >>> >>> On Thu, Jan 19, 2012 at 3:34 PM, Tamas Gunda tgunda2 . puma.unideb.hu < >>> owner-chemistry],[ccl.net> wrote: >>> >>>> >>>> Sent to CCL by: "Tamas Gunda" [tgunda2-.-puma.unideb.hu] >>>> Dear CCL members, >>>> >>>> A major upgrade of my e-review on chemical drawing programs was >>>> performed. >>>> ChemDoodle has been added, MarvinSketch has also been discussed in >>>> detail, >>>> and several small applications have been added and dead projects have >>>> been removed, etc. >>>> If you are interested have a look at: >>>> >>>> http://dragon.unideb.hu/~**gundat/rajzprogramok/dprog.**html >>>> >>>> Tamas Gunda >>>> >>>> >>>> >>>> -=3D This is automatically added to each message by the mailing script= =3D- >>>> ** >>>> E-mail to subscribers: CHEMISTRY],[ccl.net or use: >>>> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message >>>> >>>> E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use >>>> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message >>>> >>>> **http://www.ccl.net/chemistry/**sub_unsub.shtmlConferences: http://server.ccl.net/** >>>> chemistry/announcements/**conferences/ >>>> >>>> Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml<= http://www.ccl.net/chemistry/searchccl/index.shtml> >>>> ** >>>> http://www.ccl.net/spammers.**txt >>>> >>>> RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ >>>> >>>> >>>> >>> >>> >>> -- >>> Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi],[xemistry.com >>> Phone: +49 6174 201455 - Fax +49 6174 209665 >>> --- >>> xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr= . W. D. Ihlenfeldt >>> Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany >>> HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 >>> >>> >> > > > -- > Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi---xemistry.com > Phone: +49 6174 201455 - Fax +49 6174 209665 > --- > xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. = W. D. Ihlenfeldt > Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany > HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 > > > --=20 Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi],[xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. W.= D. Ihlenfeldt Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 --20cf3005dee2a8925b04b70b9088 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

On Fri, Jan 20, 2012 at 7:45 PM, maxim t= otrov max.:.molsoft.com <owner-chemistry],[ccl.net> wrote:

<= div>
Yes, it is server-based. There is however an option to adjust the required = bandwidth (upper left corner menu, the default is 'broadband' which= may be too much for your location). The minimum bandwidth required is abou= t the same as for Internet radio. So if you can listen to international rad= io stations over the Internet without hiccups and buffering phases in strea= ming mode, it should work fine in minimal bandwidth mode, but with connecti= vity below that, you may indeed have a problem. For normal users, response = time should be more than adequate. It has been in use for years at PubChem = without significant complaints.


Wolf, i would think that = the issue is latency rather than bandwidth. A 10Mb link can have latencies = in the hundreds of milliseconds - movies would play just fine but server-ba= sed applets can still be a pain.=C2=A0Just my 2 cents...

In this case, the issue is really more th= at of available bandwidth, though of course smaller latency results in bett= er interactiveness, too. The capturing of user events and the return of upd= ated structure image data is asynchronous. Older IE versions for some reaso= n really dislike it when you=C2=A0 issue overlapping image update Javascrip= t commands for the same DOM object, i.e. the next update is already schedul= ed when the last one is still loading. This is handled without problems by = other browsers, including newer IEs.

The sketcher has different bandwidth modes - in the 'dialup' mo= de, which I would have recommended for this Chinese user, far fewer events = are processed by the server (which, for example, makes atoms and bonds jump= if you move them, while they move more smoothly in higher bandwidth modes)= , and the size of the returned images is reduced by technique like disablin= g anti-aliased rendering of fonts and bond lines, which has a notable effec= t on the byte size of the structure image file. In that mode, we actually t= ested the system via an ancient modem dial-up connection. The sketcher was = absolutely usable, and that would be true even from the Chinese province, I= suppose.

Thanks for your comments!



=C2=A0

Max Totrov



Fortunately such constraint= s become less and less of a problem even in remote locations. The same is t= rue for the use of antique browsers such as your IE6 - which btw is still a= n officially supported system, with special consideration regarding image e= ncoding, etc, - but only if your bandwidth is not exceeded. IE6 reacts nast= ily if image display requests queue up..The minimum IE version required by = this software is actually IE4, which has really limited JS capabilities, an= d cannot even display PNG images.


I selecte= d the button "single bond" and clicked on the draw area,then it c= ost several seconds to generate bond on the screen.=C2=A0 I guess it may fe= tch something from the server instead of generating them by the client itse= lf.=C2=A0 Also, it made my IE explore crashed two times!!=C2=A0
=C2=A0=C2=A0=C2=A0 I have to say "ChemWriter" is much better, si= nce it is fast and work well even on the IE6 explore.
=C2=A0=C2=A0=C2=A0= Sorry for my terrible english.

Qiancheng


2012/1/19 Wolf Ihlenfeldt wdi/axemistry.com <owner-chemistry:-:ccl.net= >

Strangely, this revi= ew is completely missing the technologically unique Web sketcher originally= developed for PubChem and accessible in an enhanced version at www.xemistry.com= /edit/frame.html

This tool is the only full-featured Web structure editor which is *not= * a plug-in (with all its platform and installation issues) nor a Java appl= et (with its own JVM engine presence and versioning problems, plus download= time issues). Compared to other Web editors of any kind, it can=C2=A0 acce= ss a much broader range of Internet structure databases directly (over 2 do= zen currently), and it supports a much larger list of I/O formats (for exam= ple, it supports SDF3000 and original ChemDraw CDX/CDXML or ISISDraw skc/tg= f files as well as direct input and decoding of SMILES, SLN, JME strings, P= ubChem CIDs, cas numbers, compound names, etc.).

On Thu, Jan 19, 2012 at 3:34 PM, Tamas= Gunda tgunda2 . puma.u= nideb.hu <owner-chemistry],[ccl.net> wrote:

Sent to = CCL by: "Tamas Gunda" [tgunda2-.-puma.unideb.hu]
Dear CCL members,

A major upgrade of my =C2=A0e-review on chemica= l drawing programs was performed.
ChemDoodle has been added, MarvinSket= ch has also been discussed in detail,
and several small applications ha= ve been added and dead projects have been removed, etc.
If you are interested have a look at:

http://dragon= .unideb.hu/~gundat/rajzprogramok/dprog.html

Tama= s Gunda



-=3D This is automatically added to each message by the mai= ling script =3D-
E-mail to subscribers: CHEMISTRY],[ccl.net or use:
= =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use
=C2=A0 =C2= =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

<= br clear=3D"all">
--
Wolf-D. Ihlenfeldt -=C2=A0 Xemistry GmbH - wdi],[xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
---
xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director= : Dr. W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein= , Germany
HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-40= 0-1719





--
Wolf-D. Ihlenfeldt -=C2=A0 Xemistry GmbH - wdi---xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
---
xe= mistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. W. D= . Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany
HR K=C3=B6nig= stein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719




--
Wolf-D. Ihlenfeldt -=C2=A0 Xemistry GmbH - wdi],[xemistry.com
Phone: +49 6174 201455 - Fax = +49 6174 209665
---
xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer= /Managing Director: Dr. W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany
HR K=C3=B6nigs= tein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719

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