From owner-chemistry@ccl.net Wed Jul 9 08:24:01 2014 From: "Jan Halborg Jensen jhjensen(_)chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: June issue Message-Id: <-50311-140709060500-809-UCBBf4FAunbCcv4NRNUogg-$-server.ccl.net> X-Original-From: Jan Halborg Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_3960ACC4F7E1574EBB19AFC61B2389FDAFD1312EP1KITMBX03WC02u_" Date: Wed, 9 Jul 2014 10:04:49 +0000 MIME-Version: 1.0 Sent to CCL by: Jan Halborg Jensen [jhjensen{:}chem.ku.dk] --_000_3960ACC4F7E1574EBB19AFC61B2389FDAFD1312EP1KITMBX03WC02u_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable The June issue of Computational Chemistry Highlights is out. CCH is an overlay journal tha= t identifies the most important papers in computational and theoretical che= mistry published in the last 1-2 years. CCH is not affiliated with any publ= isher: it is a free resource run by scientists for scientists. You can read= more about it here. Table of content for this issue features contributions from CCH editors Ste= ven Bachrach, David Bowler, and Jan Jensen: Band offsets of lattice-matched semiconductor heterojunctions through hybri= d functionals and G0W0 Total synthesis and isolation of citrinalin and cyclopiamine congeners Hydrogen Bonding Switches the Spin State of Diphenylcarbene from Triplet to= Singlet Coherence penalty functional: A simple method for adding decoherence in Ehr= enfest dynamics Gas-Phase Structure Determination of Dihydroxycarbene, One of the Smallest = Stable Singlet Carbenes Confidence limits, error bars and method comparison in molecular modeling. = Part 1: The calculation of confidence intervals Interested in more? There are many ways to subscribe to CCH updates. --_000_3960ACC4F7E1574EBB19AFC61B2389FDAFD1312EP1KITMBX03WC02u_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

The June issue of Computational Chem= istry Highlights is out.


CCH is an ove= rlay journal that identifies the most important papers in computat= ional and theoretical chemistry published in the last 1-2 years. CCH is not= affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.


Table of content for this issue features contributions from CCH editors Ste= ven Bachrach, David Bowler, and Jan Jensen:


Band offsets of lattice-matched semiconductor heterojunctio= ns through hybrid functionals and G0W0


--_000_3960ACC4F7E1574EBB19AFC61B2389FDAFD1312EP1KITMBX03WC02u_-- From owner-chemistry@ccl.net Wed Jul 9 11:02:00 2014 From: "Italo Anjos italocurvelo . gmail.com" To: CCL Subject: CCL: Is there a good program to calculate ellipticity profiles? Message-Id: <-50312-140709105800-10755-P0GL1OO8xxROfCAbCpILZA_+_server.ccl.net> X-Original-From: Italo Anjos Content-Type: multipart/alternative; boundary=20cf30363b4ba302c404fdc3ee76 Date: Wed, 9 Jul 2014 11:57:50 -0300 MIME-Version: 1.0 Sent to CCL by: Italo Anjos [italocurvelo%gmail.com] --20cf30363b4ba302c404fdc3ee76 Content-Type: text/plain; charset=UTF-8 Dear Tian Lu, Thank you so much for your help. I am going to run a few tests but I think it will work just fine. Sincerely, Italo 2014-07-07 21:35 GMT-03:00 Tian Lu sobereva*o*sina.com < owner-chemistry===ccl.net>: > > Sent to CCL by: "Tian Lu" [sobereva.:.sina.com] > Dear Italo, > > Hessian matrix and corresponding eigenvectors of rho can be outputted by > option 7 of topology analysis module of Multiwfn. However, in order to make > the plot of the angle along bond path easier, I just updated Multiwfn, > please download 3.3.5(dev) version from Multiwfn website. In this version, > the newly added user-defined function 38 corresponds to the angle between > the second eigenvector of Hessian of rho and the vector perpendicular to > the plane defined by option 4 of main function 1000 (note that main > function 1000 is invisible in the main menu but can be selected). > > Best wishes, > > Tian Lu > > Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China > > ----- Original Message ----- > > From: "Italo Anjos italocurvelo .. gmail.com" > > To: "Lu, Tian " > Subject: CCL: Is there a good program to calculate ellipticity profiles? > Date: 2014-07-08 00:30 > > > > Dear Tian Lu, > > > I thank you for your quick tutorial. Actually I have already run a couple > of calculations using Multiwfn before. I tried to generate ellipticity > profiles using the "Output and plot a specific property in a line" and then > I defined the line using the two nuclei involved. As the bond paths in the > system I work with are approximately linear there was not much problem > using that approach. But surely the way you described is more accurate and > appropriate. > > > The real issue is that the ellipticity by itself may not be enough to > characterize the pi character of a given interaction as pointed out by > Farrugia and Khalaji. We also need the angle between the molecular plane > and the second eigenvector of the Hessian matrix (regarding the electron > density). But I could not find a way to calculate it using Multiwfn. Does > the program allow us to calculate and plot that angle or maybe the > eigenvectors of the Hessian matrix? > > > I thank you again for your help. > > > Sincerely, > > > Italo > > > > 2014-07-02 19:23 GMT-03:00 Tian Lu sobereva+/-sina.com ccl.net>: > > > Sent to CCL by: "Tian Lu" [sobereva%x%sina.com] > Dear Italo, > > You can use Multiwfn (http://multiwfn.codeplex.com) to do this. Below is > a simple example, we calculate and plot ellipicity of electron density > along bond path of C-F in C2H5F. > > After extract Multiwfn package, first open settings.ini file and change > "iuserfunc" parameter to 30 (The 30th user-defined function corresponds to > electron density ellipicity, see Section 2.7 of the manual for detail). > > Then boot up Multiwfn and input below commands: > examples\c2h5f.wfn > 2 // Topology analysis > 2 // Search NCP from nuclear positions > 3 // Search BCP from midpoint of atom pairs > 8 // Generate bond path > 0 // Enter GUI window to visualize result > In the GUI window, by using "Atom labels" and "Path labels" widgets at > right side, we find paths 9 and 10 collectively correspond to the bond path > of C-F. Clicking "RETURN" to close the window, and input > -5 > 7 // Calculate specific real space funtion along a path > 9,10 // The index of the paths > 100 // User-defined function, which corresponds to ellipicity of > electron density currently > > The curve of electron density ellipicity along the C-F bond path > immediately shows on the screen, the dash line denotes the position of BCP. > At the same time, the raw data of the curve are shown on the command-line > window and you may copy them out. > > For more information about the topology analysis module of Multiwfn you > can consult Section 3.14 of the manual and the examples in Section 4.2. > > PS: By using main functions 3 and 4 of Multiwfn, the electron density > ellipicity can also be easily plotted in a line or in a plane. > > Best wishes, > > Tian Lu > > Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China > mailto: sobereva:+:sina.com > > > > > ----- Original Message ----- > > From: "Italo Anjos italocurvelo/./gmail.com" > To: "Lu, Tian " > Subject: CCL: Is there a good program to calculate ellipticity profiles? > Date: 2014-07-03 00:43 > > > > Hi all, > > > I've been running some QTAIM calculations and I would like to calculate > ellipticity profiles along bond paths. Does anyone know a software which > can perform such calculations? > > > I usually make use of AIMAll package but the software seems unable to > calculate ellipticity profiles. > > > I appreciate any help. > > > With regards, > > > ItaloE-mail to subscribers: CHEMISTRY|*|ccl.net or use:E-mail to > administrators: CHEMISTRY-REQUEST|*|ccl.net or usehttp:// > www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --20cf30363b4ba302c404fdc3ee76 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Tian Lu,

Thank you s= o much for your help.

I am going to run a few tests but I thin= k it will work just fine.

Sincerely,

Italo


2014-07-07 21= :35 GMT-03:00 Tian Lu sobereva*o*sina.com <= span dir=3D"ltr"><owner-chemistry===ccl.net>:

Sent to CCL by: "Tian =C2=A0Lu" [sobereva.:.sina.com]
Dear Italo,

Hessian matrix and corresponding eigenvectors of rho can be outputted by op= tion 7 of topology analysis module of Multiwfn. However, in order to make t= he plot of the angle along bond path easier, I just updated Multiwfn, pleas= e download 3.3.5(dev) version from Multiwfn website. In this version, the n= ewly added user-defined function 38 corresponds to the angle between the se= cond eigenvector of Hessian of rho and the vector perpendicular to the plan= e defined by option 4 of main function 1000 (note that main function 1000 i= s invisible in the main menu but can be selected).

Best wishes,

Tian Lu

Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China

----- Original Message -----
> From: "Italo Anjos italocurvelo .. gmail.com" <owner-chemistry/./ccl.net>
To: "Lu, Tian " <sobereva/./sina.com>
Subject: CCL: Is there a good program to calculate ellipticity profiles?
Date: 2014-07-08 00:30



Dear Tian Lu,


I thank you for your quick tutorial. Actually I have already run a couple o= f calculations using Multiwfn before. I tried to generate ellipticity profi= les using the "Output and plot a specific property in a line" and= then I defined the line using the two nuclei involved. As the bond paths i= n the system I work with are approximately linear there was not much proble= m using that approach. But surely the way you described is more accurate an= d appropriate.


The real issue is that the ellipticity by itself may not be enough to chara= cterize the pi character of a given interaction as pointed out by Farrugia = and Khalaji. We also need the angle between the molecular plane and the sec= ond eigenvector of the Hessian matrix (regarding the electron density). But= I could not find a way to calculate it using Multiwfn. Does the program al= low us to calculate and plot that angle or maybe the eigenvectors of the He= ssian matrix?


I thank you again for your help.


Sincerely,


Italo



2014-07-02 19:23 GMT-03:00 Tian Lu sobereva+/-sina.com <owner-chemistry|*|ccl.net>:


Sent to CCL by: "Tian =C2=A0Lu" [sobereva%x%sina.com]
Dear Italo,

You can use Multiwfn (http://multiwfn.codeplex.com) to do this. Below is a simple examp= le, we calculate and plot ellipicity of electron density along bond path of= C-F in C2H5F.

After extract Multiwfn package, first open settings.ini file and change &qu= ot;iuserfunc" parameter to 30 (The 30th user-defined function correspo= nds to electron density ellipicity, see Section 2.7 of the manual for detai= l).

Then boot up Multiwfn and input below commands:
examples\c2h5f.wfn
2 =C2=A0 // Topology analysis
2 =C2=A0 // Search NCP from nuclear positions
3 =C2=A0 // Search BCP from midpoint of atom pairs
8 =C2=A0 // Generate bond path
0 =C2=A0 // Enter GUI window to visualize result
In the GUI window, by using "Atom labels" and "Path labels&q= uot; widgets at right side, we find paths 9 and 10 collectively correspond = to the bond path of C-F. Clicking "RETURN" to close the window, a= nd input
-5
7 =C2=A0 // Calculate specific real space funtion along a path
9,10 =C2=A0// The index of the paths
100 =C2=A0 // User-defined function, which corresponds to ellipicity of ele= ctron density currently

The curve of electron density ellipicity along the C-F bond path immediatel= y shows on the screen, the dash line denotes the position of BCP. At the sa= me time, the raw data of the curve are shown on the command-line window and= you may copy them out.

For more information about the topology analysis module of Multiwfn you can= consult Section 3.14 of the manual and the examples in Section 4.2.

PS: By using main functions 3 and 4 of Multiwfn, the electron density ellip= icity can also be easily plotted in a line or in a plane.

Best wishes,

Tian Lu

Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China
mailto: sobereva:+:sina.com




----- Original Message -----
> From: "Italo Anjos italocurvelo/./gmail.com" <owner-chemistry:+:ccl.net>
To: "Lu, Tian " <sobereva:+:sina.com>
Subject: CCL: Is there a good program to calculate ellipticity profiles? Date: 2014-07-03 00:43



Hi all,


I've been running some QTAIM calculations and I would like to calculate= ellipticity profiles along bond paths. Does anyone know a software which c= an perform such calculations?


I usually make use of AIMAll package but the software seems unable to calcu= late ellipticity profiles.


I appreciate any help.


With regards,


ItaloE-mail to subscribers: CHEMISTRY|*|ccl.net or use:E-mail to administrators: CHEMISTR= Y-REQUEST|*|ccl.net or use= http://www.ccl.net/chemistry/sub_unsub.shtml=


-=3D This is automatically added to each message by the mailing script =3D-=
To recover the email address of the author of the message, please cha= nge
E-mail to subscribers: CHEMISTRY===ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST===ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send= _ccl_message

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

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

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers= .txt

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



--20cf30363b4ba302c404fdc3ee76-- From owner-chemistry@ccl.net Wed Jul 9 13:46:01 2014 From: "Kelsey Janik kelsey.janik%a%richmond.edu" To: CCL Subject: CCL:G: CASPT2 in Gaussian Message-Id: <-50313-140709122114-15453-Z++kACqIuFv0PqdvZsMcig~~server.ccl.net> X-Original-From: "Kelsey Janik" Date: Wed, 9 Jul 2014 12:21:12 -0400 Sent to CCL by: "Kelsey Janik" [kelsey.janik,,richmond.edu] Dear CCL community, I'm interested in performing a CASPT2 calculation on the excited state of a pyrimidine cation. Is running a CASSCF calculation in Gaussian using the MP2 keyword exactly equivalent to this, or would I be better off performing my calculations using Molpro instead? Thank you for your help, Kelsey Janik Undergraduate, University of Richmond kelsey.janik|,|richmond.edu From owner-chemistry@ccl.net Wed Jul 9 19:16:01 2014 From: "Boateng Isaac Wiafe boatengisaacwiafe/./yahoo.com" To: CCL Subject: CCL: Bulk Modulus and Eigenvalue gap for orthorhombic LaFeO3 Message-Id: <-50314-140709191212-5463-/NTzgeubZ5JsztOmp5JSUA.@.server.ccl.net> X-Original-From: Boateng Isaac Wiafe Content-Type: multipart/alternative; boundary="1945862350-642847198-1404947345=:76075" Date: Wed, 9 Jul 2014 16:09:05 -0700 MIME-Version: 1.0 Sent to CCL by: Boateng Isaac Wiafe [boatengisaacwiafe#,#yahoo.com] --1945862350-642847198-1404947345=:76075 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,=0A=0ACan anyone please help me out with how to calculate the bulk= modulus and eigenvalue gap for an orthorhombic LaFeO3 system.=0A=0A=0ABelo= w is the QE input file.=0A=0A=0A&CONTROL=0A=A0=A0=A0=A0=A0=A0 title =3D 'La= nthanum iron trioxide' ,=0A=A0=A0=A0=A0=A0=A0 calculation =3D 'relax' ,=0A= =A0=A0=A0=A0=A0=A0 restart_mode =3D 'from_scratch' ,=0A=A0=A0=A0=A0=A0=A0 o= utdir =3D './tmp' ,=0A=A0=A0=A0=A0=A0=A0 pseudo_dir =3D=0A '/home/mmc1/Isaa= c/Database/pseudo' ,=0A=A0=A0=A0=A0=A0=A0 prefix =3D 'LaFeO3'=0A=A0=A0=A0= =A0=A0=A0 tstress =3D .true. ,=0A=A0=A0=A0=A0=A0=A0 tprnfor =3D .true. ,=0A= /=0A=A0&SYSTEM=0A=A0=A0=A0=A0=A0=A0 ibrav =3D 0,=0A=A0=A0=A0=A0=A0=A0 celld= m(1) =3D 1.88972599,=0A=A0=A0=A0=A0=A0=A0 nat =3D 20,=0A=A0=A0=A0=A0=A0=A0 = ntyp =3D 3,=0A=A0=A0=A0=A0=A0=A0 ecutwfc =3D 30,=0A=A0=A0=A0=A0=A0=A0 ecutr= ho =3D 180,=0A=A0=A0=A0=A0=A0=A0 occupations=3D'smearing',=0A=A0=A0=A0=A0= =A0=A0 smearing=3D'fermi-dirac',=0A=A0=A0=A0=A0=A0=A0 degauss=3D0.003,=0A= =A0=A0=A0=A0=A0=A0 nbnd=3D100=0A/=0A=A0&ELECTRONS=0A=A0=A0=A0=A0=A0=A0=A0 c= onv_thr =3D 1.0D-8=0A=A0=A0=A0=A0=A0=A0=A0 mixing_beta =3D 0.2,=0A/=0A=A0&I= ONS=0A/=0AATOMIC_SPECIES=0ALa=A0 138.90547=A0 La.pbe-nsp-van.UPF=0AFe=A0 55= .845=A0=A0=A0=A0 Fe.pbe-sp-van.UPF=0AO=A0=A0 15.9994=A0=A0=A0 O.pbe-van_ak.= UPF=0AATOMIC_POSITIONS (alat)=0ALa=A0=A0=A0=A0=A0=A0 5.480309665=A0=A0 0.24= 0974213=A0=A0 2.040583541=0ALa=A0=A0=A0=A0=A0=A0 2.768580041=A0=A0=0A 2.623= 415748=A0=A0 5.871909024=0ALa=A0=A0=A0=A0=A0=A0 0.125929758=A0=A0 5.3287256= 97=A0=A0 5.872278092=0ALa=A0=A0=A0=A0=A0=A0 2.837062337=A0=A0 2.943777597= =A0=A0 2.040321457=0AFe=A0=A0=A0=A0=A0=A0 2.804119670=A0=A0 0.079259434=A0= =A0 0.124381100=0AFe=A0=A0=A0=A0=A0=A0 0.090161931=A0=A0 2.784629928=A0=A0 = 0.124464594=0AFe=A0=A0=A0=A0=A0=A0 0.090550476=A0=A0 2.784069791=A0=A0 3.95= 6344867=0AFe=A0=A0=A0=A0=A0=A0 2.803512286=A0=A0 0.078896836=A0=A0 3.956649= 267=0AO=A0=A0=A0=A0=A0=A0=A0 0.492683961=A0=A0 2.719063162=A0=A0 2.04103400= 7=0AO=A0=A0=A0=A0=A0=A0=A0=0A 3.990006659=A0=A0 1.601358679=A0=A0 0.4301130= 49=0AO=A0=A0=A0=A0=A0=A0=A0 1.278655713=A0=A0 1.263534852=A0=A0 7.483004364= =0AO=A0=A0=A0=A0=A0=A0=A0 3.206366832=A0=A0 0.147913800=A0=A0 5.871811421= =0AO=A0=A0=A0=A0=A0=A0=A0 1.290286247=A0=A0 1.275121803=A0=A0 4.267479060= =0AO=A0=A0=A0=A0=A0=A0=A0 4.000940819=A0=A0 1.590141810=A0=A0 3.643839813= =0AO=A0=A0=A0=A0=A0=A0=A0 5.110886402=A0=A0 2.849632874=A0=A0 5.871855372= =0AO=A0=A0=A0=A0=A0=A0=A0 1.617801792=A0=A0 3.965799341=A0=A0 7.482269624= =0AO=A0=A0=A0=A0=A0=A0=A0 2.400959061=A0=A0 0.015175342=A0=A0 2.040634351= =0AO=A0=A0=A0=A0=A0=A0=A0 4.328177504=A0=A0 4.304566127=A0=A0 0.429427065= =0AO=A0=A0=A0=A0=A0=A0=A0 4.316249537=A0=A0 4.292779400=A0=A0 3.644375279= =0AO=A0=A0=A0=A0=A0=A0=A0 1.606159309=A0=A0 3.977563566=A0=A0 4.268124653= =0AK_POINTS automatic=0A=A0 4 4 3=A0=A0 0 0 0=0ACELL_PARAMETERS=0A=A0=A0 5.= 422746787=A0=A0 0.000196915=A0=A0 0.000005859=0A=A0=A0 0.000111067=A0=A0 5.= 406209313=A0=A0 0.000076704=0A=A0=A0 0.000005694=A0 -0.000077752=A0=A0 7.66= 0061950=0A=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=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=A0=A0=A0=A0=A0=A0=A0 =0A=A0=0AThanks=0A=0A=0A....= =0AIsaac Wiafe Boateng=0AMPhil Student=0ATheoretical and Computational Chem= istry Lab=0AKNUST, Kumasi - Ghana --1945862350-642847198-1404947345=:76075 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear A= ll,

Can anyone please = help me out with how to calculate the bulk modulus and eigenvalue gap for a= n orthorhombic LaFeO3 system.

Below is the QE input file.


&CONTROL=
       title =3D 'L= anthanum iron trioxide' ,
    =    calculation =3D 'relax' ,
  = ;     restart_mode =3D 'from_scratch' ,
       outdir =3D './tmp' ,
       pseudo_dir =3D=0A '/home/mmc1/Isaac/Database/pseudo' ,
       prefix =3D 'LaFeO3'
       tstress =3D .true. ,
       tprnfor =3D .true= . ,
/
 &SYSTEM       ibrav =3D 0,       celldm(1) =3D = 1.88972599,
       n= at =3D 20,
       nt= yp =3D 3,
       ecu= twfc =3D 30,
       = ecutrho =3D 180,
     &nb= sp; occupations=3D'smearing',
   &n= bsp;   smearing=3D'fermi-dirac',
       degauss=3D0.003,
       nbnd=3D100
/
 &ELECTRONS
        conv_thr =3D 1.= 0D-8
        mi= xing_beta =3D 0.2,
/
&nbs= p;&IONS
/
ATOMIC_SPEC= IES
La  138.90547  La.pbe-nsp-van.UPFFe  55.845     Fe.pbe-sp-va= n.UPF
O   15.9994    O.pb= e-van_ak.UPF
ATOMIC_POSITIONS (alat)
La       5.480309665   = 0.240974213   2.040583541
La  =      2.768580041  =0A 2.623415748  = 5.871909024
La      = ; 0.125929758   5.328725697   5.872278092
La       2.837062337   = 2.943777597   2.040321457
Fe  =      2.804119670   0.079259434   0.= 124381100
Fe       0= .090161931   2.784629928   0.124464594
Fe       0.090550476   2.7= 84069791   3.956344867
Fe  &nb= sp;    2.803512286   0.078896836   3.956= 649267
O       = 0.492683961   2.719063162   2.041034007
O       =0A 3.990006659 =   1.601358679   0.430113049
O =        1.278655713   1.263534852&nb= sp;  7.483004364
O    &nb= sp;   3.206366832   0.147913800   5.871811421=
O        1.290= 286247   1.275121803   4.267479060
O        4.000940819   1= .590141810   3.643839813
O  &n= bsp;     5.110886402   2.849632874  = ; 5.871855372
O      = ;  1.617801792   3.965799341   7.482269624
O        2.400959061&n= bsp;  0.015175342   2.040634351
O        4.328177504 &n= bsp; 4.304566127   0.429427065
O &n= bsp;      4.316249537   4.292779400 = ;  3.644375279
O     = ;   1.606159309   3.977563566   4.268124653K_POINTS automatic
  = 4 4 3   0 0 0
CELL_PARAMETERS
   5.422746787   0.000196915 &nbs= p; 0.000005859
   0.000111067  = ; 5.406209313   0.000076704
  = 0.000005694  -0.000077752   7.660061950
          &nb= sp;            =             &nb= sp;            =             &nb= sp;
 
Thanks<= br style=3D"" class=3D"">

....
Isaac Wiafe Boateng
MPhil Student
Theoretical and Computational Chem= istry Lab
KNUST, Kumasi - Ghana


--1945862350-642847198-1404947345=:76075-- From owner-chemistry@ccl.net Wed Jul 9 22:03:00 2014 From: "Igor Filippov igor.v.filippov]![gmail.com" To: CCL Subject: CCL: diversity set for virtual screening Message-Id: <-50315-140709215809-30418-1ReyKP1JgkHXeavq04YZ0w[-]server.ccl.net> X-Original-From: Igor Filippov Content-Type: multipart/alternative; boundary=f46d0444ef4fa7364a04fdcd2799 Date: Wed, 9 Jul 2014 21:58:02 -0400 MIME-Version: 1.0 Sent to CCL by: Igor Filippov [igor.v.filippov#,#gmail.com] --f46d0444ef4fa7364a04fdcd2799 Content-Type: text/plain; charset=UTF-8 Dear Mannan, In addition to the databases that others have already mentioned may I recommend a tool for analysing and visualizing the diversity as well as filtering/sorting/modifying chemical datasets: http://www.diversitygenie.com/ Best regards, Igor Sent to CCL by: "Mannan K" [malie_03*_*yahoo.co.in] Hi CCLers, I want to do a virtual screening against a protein of my interest. To begin, I would like to start with relatively small diversity set to save some computational time. Where do I get a diverse chemical set. or Do i need to prepare a library of my own diverse set? or Is there any other way to begin? Many Thanks for your time, Mannan --f46d0444ef4fa7364a04fdcd2799 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Mannan,

In addi= tion to the databases that others have already mentioned
may I rec= ommend a tool for analysing and visualizing the diversity as well as
filtering/sorting/modifying chemical datasets:

http://www.diversitygenie.com/

Best = regards,
Igor

Sent to CCL by:= "Mannan =C2=A0K" [malie_03*_*yahoo.co.in]
Hi CCLers,

I want to do a virtual screening against a protein of my interest.
To begin, I would like to start with relatively small diversity set to
save some computational time.
Where do I get a diverse chemical set.
or Do i need to prepare a library of my own diverse set?
or Is there any other way to begin?

Many Thanks for your time,

Mannan

--f46d0444ef4fa7364a04fdcd2799--