From owner-chemistry@ccl.net Tue Nov 12 05:53:00 2013 From: "N. Sukumar nagams__rpi.edu" To: CCL Subject: CCL: Differences between theoretical and experimental torsion angles Message-Id: <-49331-131112054919-11543-l0o1/zYzWwGvVfzY6L4t+Q=server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Tue, 12 Nov 2013 5:49:40 -0500 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams_-_rpi.edu] By adding 2pi (360deg) to it (as Hugo has already explained). N. Sukumar Professor of Chemistry Shiv Nadar University, India ---------------------------- "Pursue something so important that even if you fail, the world is better off with you having tried." -- Tim O'Reilly http://as.wiley.com/WileyCDA/WileyTitle/productCd-0470769009.html ==============Original message text=============== On Sun, 10 Nov 2013 5:08:07 EST "Hamid Shojaei shojaei81^gmail.com" wrote: Sent to CCL by: "Hamid Shojaei" [shojaei81**gmail.com] Dear Dr. Hugo Alejandro Jimnez Vzquez, Thank you very much for your comment on my question in CCL. in some of torsional angles we have differences in a negative sign. How can I ignore this sign. Regards, shojaei > "Hugo Alejandro Jimenez Vazquez hjimenez[*]woodward.encb.ipn.mx" wrote: > > Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez^_^woodward.encb.ipn.mx] > This message is in MIME format. The first part should be readable text, > while the remaining parts are likely unreadable without MIME-aware tools. > > ---862666845-1686960974-1384055120=:5311 > Content-Type: TEXT/PLAIN; CHARSET=ISO-8859-1; format=flowed > Content-Transfer-Encoding: QUOTED-PRINTABLE > Content-ID: > > > To be sincere, I do not see those "big differences" you mention. If you=20 > take into account that the negative angles can be converted to positive by= > =20 > adding 360, what you have is: > > 175.1 vs. 184.0 > 178.9 vs. 183.0 > 177.0 vs. 179.8 > 178.7 vs. 182.2 > 174.2 vs. 169.7 > 91.0 vs. 138.2 > > At least for me, only the values for the last angle differ by a more than= > =20 > reasonable amount; out of all the others, the first one differs the most,= > =20 > by less than 10=B0. > > I have no idea about what your molecule looks like. In addition, you do=20 > not mention how you got the experimental values, but I would assume they=20 > came from an X-ray diffraction structure. You should be aware that the=20 > gas phase structure (from the calculations) does not necessarily have to=20 > be exactly the same as the structure in the crystal. In the solid phase=20 > the geometry is influenced by nonbonded interactions with all the=20 > neighbouring molecues which might lead to a slight or severe changes with= > =20 > respect to the gas phase structure, particularly in floppy molecules. > > The gas phase geometry obtained through calculation also depends on the=20 > level of theory employed, something that you do not mention either. > > Regards, > > --- > Hugo A. Jimenez Vazquez > hjimenez(a)woodward.encb.ipn.mx > Departamento de Quimica Organica > ENCB-IPN > Mexico > > > On Sat, 9 Nov 2013, Hamid Shojaei Shojaei81..gmail.com wrote: > > > > > Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com] > > Dear All, > > > > I do some structural calculations but I see big differences between theor= > etical > > and experimental torsion angles. > > > > Torsion angle=09 Experimental=09Theoretical > > N(2)C(2)C(3)C(8)=09 175.1=09 -175.965 > > O(1)C(2)C(3)C(4)=09 178.94=09 -177.005 > > C(8)C(3)C(4)N(3)=09177.0 179.837 > > C(2)C(3)C(4)C(5)=09 178.73=09 -177.808 > > C(31)N(3)C(4)C(3)=09 174.2=09 169.686 > > C(4)N(3)C(31)C(32)=09 91.0=09 138.193 > > > > > > Any idea explaining such a differences is highly appreciated. > > > > > > > ---862666845-1686960974-1384055120=:5311--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt===========End of original message text=========== From owner-chemistry@ccl.net Tue Nov 12 08:00:00 2013 From: "Olasunkanmi Lukman Olawale walecomuk:yahoo.co.uk" To: CCL Subject: CCL: Differences between theoretical and experimental torsion angles Message-Id: <-49332-131112075811-16363-fMM5ZM31vH7bY/eL2tW0qA.:.server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="2017425371-1533974060-1384261083=:77667" Date: Tue, 12 Nov 2013 12:58:03 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk*_*yahoo.co.uk] --2017425371-1533974060-1384261083=:77667 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi,=0AI went through the list of values you quoted and I am surprised you a= re talking of big differences. Sincerely, you theoretical values are well c= omparable to the experimental values. What happend was a simple 180 degree = rotation in the plane of molecule, perhaps this happened while modeling you= r molecule. Hence, the negative values. You can just take the magnitudes. T= he last value that seemed largely different is actually 89 degree (if you s= ubtract it from 180 degree by which the molecular plane was rotated).=0ABes= t regards.=0A=0A=A0=0AOlasunkanmi Lukman Olawale=0A=0A_____________________= ___________=0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo= University,=0AIle-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or += 234-0-80-67161091=0A________________________________=0A =0A=0A=0A=0AOn Tues= day, 12 November 2013, 12:15, N. Sukumar nagams__rpi.edu wrote:=0A =0A=0ASent to CCL by: "N. Sukumar" [nagams_-_rpi.edu]=0AB= y adding 2pi (360deg) to it (as Hugo has already explained).=0A=0AN. Sukuma= r=0AProfessor of Chemistry=0AShiv Nadar University, India=0A---------------= -------------=0A"Pursue something so important that even if you fail, the w= orld is better =0Aoff with you having tried." -- Tim O'Reilly=0Ahttp://as.w= iley.com/WileyCDA/WileyTitle/productCd-0470769009.html=0A=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=0AOn Sun, 10 Nov 2013 5:08:07 EST "Hamid Shojaei shojaei81^= gmail.com" wrote:=0A=0A=0ASent to CCL by: "Hamid=A0 Shojaei" [shojaei81**gm= ail.com]=0A=0ADear Dr. Hugo Alejandro Jimnez Vzquez,=0A=0AThank you very mu= ch for your comment on my question in CCL.=0Ain some of torsional angles we= have differences in a negative sign. How=0Acan I ignore this sign.=0A=0A= =0ARegards,=0A=A0 shojaei=0A=0A=0A> "Hugo Alejandro Jimenez Vazquez hjimen= ez[*]woodward.encb.ipn.mx"=A0 wrote:=0A> =0A> Sent to CCL by: Hugo Alejandr= o Jimenez Vazquez=0A[hjimenez^_^woodward.encb.ipn.mx]=0A>=A0 This message = is in MIME format.=A0 The first part should be readable text,=0A>=A0 while= the remaining parts are likely unreadable without MIME-aware tools.=0A> = =0A> ---862666845-1686960974-1384055120=3D:5311=0A> Content-Type: TEXT/PLAI= N; CHARSET=3DISO-8859-1; format=3Dflowed=0A> Content-Transfer-Encoding: QUO= TED-PRINTABLE=0A> Content-ID: =0A> =0A> =0A> To be sincere, I do not see those "big differenc= es" you mention. If you=3D20=0A> take into account that the negative angles= can be converted to positive by=3D=0A> =3D20=0A> adding 360, what you have= is:=0A> =0A>=A0 175.1 vs. 184.0=0A>=A0 178.9 vs. 183.0=0A>=A0 177.0 vs.= 179.8=0A>=A0 178.7 vs. 182.2=0A>=A0 174.2 vs. 169.7=0A>=A0 =A0 91.0 vs. = 138.2=0A> =0A> At least for me, only the values for the last angle differ b= y a more than=3D=0A> =3D20=0A> reasonable amount; out of all the others, th= e first one differs the most,=3D=0A> =3D20=0A> by less than 10=3DB0.=0A> = =0A> I have no idea about what your molecule looks like. In addition, you d= o=3D20=0A> not mention how you got the experimental values, but I would ass= ume they=3D20=0A> came from an X-ray diffraction structure. You should be a= ware that the=3D20=0A> gas phase structure (from the calculations) does not= necessarily have to=3D20=0A> be exactly the same as the structure in the c= rystal. In the solid phase=3D20=0A> the geometry is influenced by nonbonded= interactions with all the=3D20=0A> neighbouring molecues which might lead = to a slight or severe changes with=3D=0A> =3D20=0A> respect to the gas phas= e structure, particularly in floppy molecules.=0A> =0A> The gas phase geome= try obtained through calculation also depends on the=3D20=0A> level of theo= ry employed, something that you do not mention either.=0A> =0A> Regards,=0A= > =0A> ---=0A> Hugo A. Jimenez Vazquez=0A> hjimenez(a)woodward.encb.ipn.mx= =0A> Departamento de Quimica Organica=0A> ENCB-IPN=0A> Mexico=0A> =0A> =0A>= On Sat, 9 Nov 2013, Hamid Shojaei Shojaei81..gmail.com wrote:=0A> =0A> >= =0A> > Sent to CCL by: "Hamid=A0 Shojaei" [Shojaei81-#-gmail.com]=0A> > Dea= r All,=0A> >=0A> > I do some structural calculations but I see big differen= ces between theor=3D=0A> etical=0A> > and experimental torsion angles.=0A> = >=0A> > Torsion angle=3D09=A0 =A0 =A0 Experimental=3D09Theoretical=0A> > N= (2)C(2)C(3)C(8)=3D09 175.1=3D09=A0 =A0 =A0 =A0 -175.965=0A> > O(1)C(2)C(3)C= (4)=3D09 178.94=3D09=A0 =A0 =A0 =A0 -177.005=0A> > C(8)C(3)C(4)N(3)=3D09177= .0=A0 =A0 =A0 =A0 =A0 179.837=0A> > C(2)C(3)C(4)C(5)=3D09 178.73=3D09=A0 = =A0 =A0 =A0 -177.808=0A> > C(31)N(3)C(4)C(3)=3D09 174.2=3D09=A0 =A0 =A0 =A0= 169.686=0A> > C(4)N(3)C(31)C(32)=3D09=A0 91.0=3D09=A0 =A0 =A0 =A0 138.19= 3=0A> >=0A> >=0A> > Any idea explaining such a differences is highly apprec= iated.=0A> >=0A> >=0A> >=0A> ---862666845-1686960974-1384055120=3D:5311--ht= tp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/s= ub_unsub.shtmlhttp://www.ccl.net/spammers.txt=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3DEnd of original message text=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0A= =0A-=3D This is automatically added to each message by the mailing script = =3D-=0ATo recover the email address of the author of the message, please ch= ange=0A= =0A=0A=0AE-mail to sub= scribers: CHEMISTRY(0)ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST(0)ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistry/su= b_unsub.shtml=0A=0A= =0A=0A=0AConferences: http://server.ccl.net/ch= emistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net= /chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.= 7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/ --2017425371-1533974060-1384261083=:77667 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
I went through the list of values you quoted and I am surprised y= ou are talking of big differences. Sincerely, you theoretical values are we= ll comparable to the experimental values. What happend was a simple 180 deg= ree rotation in the plane of molecule, perhaps this happened while modeling= your molecule. Hence, the negative values. You can just take the magnitude= s. The last value that seemed largely different is actually 89 degree (if y= ou subtract it from 180 degree by which the molecular plane was rotated).
Best re= gards.
 
Olasunkanmi Lukman Olawale
Current Add= ress:
Depa= rtment of Chemistry,
Obafemi Awolowo= University,
Ile-Ife, Osun State.
Nigeria.
+234-0-80-52401564 Or +234-0-80-67161091


On Tuesday, 12 November 2013, 12:15, N. Sukumar nagams__rpi.ed= u <owner-chemistry(0)ccl.net> wrote:

Sent to CCL by: "N. Sukumar" [nagams_-_rpi.edu]
By = adding 2pi (360deg) to it (as Hugo has already explained).

N. Sukuma= r
Professor of Chemistry
Shiv Nadar University, India
----------------------------
"Pursue something so important th= at even if you fail, the world is better
off with you having tried." --= Tim O'Reilly
http://as.wiley.com/WileyCDA/WileyTit= le/productCd-0470769009.html
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3DOriginal message text=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
On= Sun, 10 Nov 2013 5:08:07 EST "Hamid Shojaei shojaei81^gmail.com" wrote:

Sent to CCL by: "Hamid  Shojaei" [shojaei81**gmail.com]
Dear Dr. Hugo Alejandro Jimnez Vzquez,

Thank you very much for you= r comment on my question in CCL.
in some of torsional angles we have dif= ferences in a negative sign. How
can I ignore this sign.


Rega= rds,
  shojaei


> "Hugo Alejandro Jimenez Vazquez hji= menez[*]woodward.encb.ipn.mx"  wrote:
>
> Sent to CCL by:= Hugo Alejandro Jimenez Vazquez
[hjimenez^_^woodward.encb.ipn.mx]
>  This message i= s in MIME format.  The first part should be readable text,
>&nbs= p; while the remaining parts are likely unreadable without MIME-aware tool= s.
>
> ---862666845-1686960974-1384055120=3D:5311
> Cont= ent-Type: TEXT/PLAIN; CHARSET=3DISO-8859-1; format=3Dflowed
> Content= -Transfer-Encoding: QUOTED-PRINTABLE
> Content-ID: <Pine.LNX.4.64.= 1311092147191.5385(a)woodward.encb.ipn.mx>
>
>
> To = be sincere, I do not see those "big differences" you mention. If you=3D20> take into account that the negative angles can be converted to posit= ive by=3D
> =3D20
> adding 360, what you have is:
>
&= gt;  175.1 vs. 184.0
>  178.9 vs. 183.0
>  17= 7.0 vs. 179.8
>  178.7 vs. 182.2
>  174.2 vs. 169.7=
>    91.0 vs. 138.2
>
> At least for me, only= the values for the last angle differ by a more than=3D
> =3D20
> r= easonable amount; out of all the others, the first one differs the most,=3D=
> =3D20
> by less than 10=3DB0.
>
> I have no ide= a about what your molecule looks like. In addition, you do=3D20
> not= mention how you got the experimental values, but I would assume they=3D20<= br>> came from an X-ray diffraction structure. You should be aware that = the=3D20
> gas phase structure (from the calculations) does not neces= sarily have to=3D20
> be exactly the same as the structure in the cry= stal. In the solid phase=3D20
> the geometry is influenced by nonbond= ed interactions with all the=3D20
> neighbouring molecues which might= lead to a slight or severe changes with=3D
> =3D20
> respect t= o the gas phase structure, particularly in floppy molecules.
>
&g= t; The gas phase geometry obtained through calculation also depends on the= =3D20
> level of theory employed, something that you do not mention either.
>
>= ; Regards,
>
> ---
> Hugo A. Jimenez Vazquez
> hji= menez(a)woodward.encb.ipn.mx
> Departamento de Quimica Organica
&g= t; ENCB-IPN
> Mexico
>
>
> On Sat, 9 Nov 2013, Ha= mid Shojaei Shojaei81..gmail.com wrote:
>
> >
> > = Sent to CCL by: "Hamid  Shojaei" [Shojaei81-#-gmail.com]
> > = Dear All,
> >
> > I do some structural calculations but I= see big differences between theor=3D
> etical
> > and exper= imental torsion angles.
> >
> > Torsion angle=3D09  =     Experimental=3D09Theoretical
> > N(2)C(2)C(3)C(8)= =3D09 175.1=3D09        -175.965
> > O(1)C(2)C= (3)C(4)=3D09 178.94=3D09        -177.005
> > C= (8)C(3)C(4)N(3)=3D09177.0          179.837
>= > C(2)C(3)C(4)C(5)=3D09 178.73=3D09        -177.808
&= gt; > C(31)N(3)C(4)C(3)=3D09 174.2=3D09        169.= 686
> > C(4)N(3)C(31)C(32)=3D09  91.0=3D09     = ;   138.193
> >
> >
> > Any idea explainin= g such a differences is highly appreciated.
> >
> >
&g= t; >
> ---862666845-1686960974-1384055120=3D:5311--http://www.ccl.= net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtm= lhttp://www.ccl.net/spammers.txt=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DEnd of ori= ginal message text=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D



-=3D Thi= s is automatically added to each message by the mailing script =3D-
To r= ecover the email address of the author of the message, please change
the= strange characters on the top line to the (0) sign. You can also
look up = the X-Original-From: line in the mail header.

E-mail to subscribers:= CHEMISTRY(0)ccl.net or use:
  =     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST(0)ccl.net or = use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age
      http://www.c= cl.net/chemistry/sub_unsub.shtml

Before posting, check wait time= at: http://www.ccl.net

Job: http:/= /www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/<= br>
Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
=       http://www.ccl.net/spammers.txt

RTFI: http://www.= ccl.net/chemistry/aboutccl/instructions/




--2017425371-1533974060-1384261083=:77667-- From owner-chemistry@ccl.net Tue Nov 12 08:58:00 2013 From: "John McKelvey jmmckel:-:gmail.com" To: CCL Subject: CCL: Charge Iterative Semiempirical Methods Message-Id: <-49333-131112085001-6510-YbbQtOuAaOtIs8uD7evOQw,+,server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=f46d04430472a72d9e04eafb1f2a Date: Tue, 12 Nov 2013 08:49:55 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel],[gmail.com] --f46d04430472a72d9e04eafb1f2a Content-Type: text/plain; charset=ISO-8859-1 Hello.. Has anyone implemented Zerner and Baker's Charge Iterative INDO/S procedure? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel_+_gmail.com --f46d04430472a72d9e04eafb1f2a Content-Type: text/html; charset=ISO-8859-1
Hello..

Has anyone implemented Zerner and Baker's Charge Iterative INDO/S procedure?

Many thanks,

John

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel_+_gmail.com
--f46d04430472a72d9e04eafb1f2a-- From owner-chemistry@ccl.net Tue Nov 12 09:33:00 2013 From: "Mireia Segado Centellas mireia.segado[-]sns.it" To: CCL Subject: CCL: Gaussian 09 SA-CASSCF and Forces Message-Id: <-49334-131112085139-7154-r/QrF3YEqxwUle6vJ3GFsg!=!server.ccl.net> X-Original-From: "Mireia Segado Centellas" Date: Tue, 12 Nov 2013 08:51:38 -0500 Sent to CCL by: "Mireia Segado Centellas" [mireia.segado./a\.sns.it] Dear all, I am launching several calculation at FC zone with different state average (a).Also I am interest in forces of some excited state (b). Here it is an example of some computation with state average and state average with forces. _________ non state average %chk=nicA_cas108_opt_s0_forces2.chk %mem=500MB #P CAS(10,8,nroot=3)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) scfcyc=150 geom=checkpoint force orbitals 0 1 ________ state average %mem=500MB #P CAS(10,8,nroot=3,stateaverage)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) scfcyc=150 geom=checkpoint orbitals 0 1 0.3333333 0.3333333 0.3333333 ______ state average with forces %chk=nicA_cas108_opt_s0_nroot2_sa3.chk %mem=500MB #P CAS(10,8,nroot=3,stateaverage)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) force scfcyc=150 geom=checkpoint orbitals 0 1 0.3333333 0.3333333 0.3333333 ___________ I have found different problems 1) Non state average calculation give a r3-wavefunction composed by 0.68 GS and 0.47 double excitation. Very strange an also not the state expected. 2) State average computation also do not show the state expected in other methods and the sa-casscf computed in molcas. 3) when force keyword is incorpored the program not read the line where the weights of state are incorpored. And put a 0.5 0.5 for the high in energy states demanded. In g09 when you compute forces they incopore the computing of derivative coupling. Some manner of making read the weights? The active orbitals are checked and are correct. Thank you very much in advance mireia segado From owner-chemistry@ccl.net Tue Nov 12 14:49:01 2013 From: "Jim Kress ccl_nospam*kressworks.com" To: CCL Subject: CCL:G: Gaussian 09 SA-CASSCF and Forces Message-Id: <-49335-131112144128-31468-04+xiINu7MRpo2XDfxjD7A+/-server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 12 Nov 2013 14:41:21 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam_+_kressworks.com] Did you try: http://www.gaussian.com/g_tech/1.htm ? Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com+*+ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com+*+ccl.net] On Behalf Of Mireia Segado Centellas mireia.segado[-]sns.it Sent: Tuesday, November 12, 2013 8:52 AM To: Kress, Jim Subject: CCL: Gaussian 09 SA-CASSCF and Forces Sent to CCL by: "Mireia Segado Centellas" [mireia.segado.+*+.sns.it] Dear all, I am launching several calculation at FC zone with different state average (a).Also I am interest in forces of some excited state (b). Here it is an example of some computation with state average and state average with forces. _________ non state average %chk=nicA_cas108_opt_s0_forces2.chk %mem=500MB #P CAS(10,8,nroot=3)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) scfcyc=150 geom=checkpoint force orbitals 0 1 ________ state average %mem=500MB #P CAS(10,8,nroot=3,stateaverage)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) scfcyc=150 geom=checkpoint orbitals 0 1 0.3333333 0.3333333 0.3333333 ______ state average with forces %chk=nicA_cas108_opt_s0_nroot2_sa3.chk %mem=500MB #P CAS(10,8,nroot=3,stateaverage)/cc-pvdz pop=full guess=(read) nosymm gfinput TEST scfcon=6 iop(6/7=3) force scfcyc=150 geom=checkpoint orbitals 0 1 0.3333333 0.3333333 0.3333333 ___________ I have found different problems 1) Non state average calculation give a r3-wavefunction composed by 0.68 GS and 0.47 double excitation. Very strange an also not the state expected. 2) State average computation also do not show the state expected in other methods and the sa-casscf computed in molcas. 3) when force keyword is incorpored the program not read the line where the weights of state are incorpored. And put a 0.5 0.5 for the high in energy states demanded. In g09 when you compute forces they incopore the computing of derivative coupling. Some manner of making read the weights? The active orbitals are checked and are correct. Thank you very much in advance mireia segadohttp://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 12 18:49:00 2013 From: "Walter Canon wcanon.:.ciq.uchile.cl" To: CCL Subject: CCL: Spin Contamination Message-Id: <-49336-131112184834-2030-6n6wftz2z9QioLgBgjAIWw^^server.ccl.net> X-Original-From: "Walter Canon" Date: Tue, 12 Nov 2013 18:48:33 -0500 Sent to CCL by: "Walter Canon" [wcanon#ciq.uchile.cl] Dear CCLs Subscribers I have done some calculation of different spin configurations in order to calculate the magnetic properties of a system of 12 vanadium(IV). In some of my calculations in which the total spin of the system should be zero the calculated value is 2, but in the cases in which the total spin is higher the calculated value is close to the expected (See the attached below). The mulliken spin density is quite close to the expected value of 1.1e for every vanadium(IV) atoms. Can you give some comments about this problems????? V12B18O60H6-12V4-AF1.gauout: = 0.0000 = 0.0000 = 0.0000 = 6.1138 S= 2.0227 V12B18O60H6-12V4-AF2.gauout: = 0.0000 = 0.0000 = 0.0000 = 6.0884 S= 2.0176 V12B18O60H6-12V4-AF3.gauout: = 0.0000 = 0.0000 = 0.0000 = 6.0894 S= 2.0178 V12B18O60H6-12V4-AF4.gauout: = 0.0000 = 0.0000 = 3.0000 =15.1023 S= 3.4182 V12B18O60H6-12V4-AF5.gauout: = 0.0000 = 0.0000 = 5.0000 =31.1045 S= 5.0995 V12B18O60H6-12V4-F.gauout: = 0.0000 = 0.0000 = 6.0000 =42.1152 S= 6.0089 Thanks in Advance Walter