From owner-chemistry@ccl.net Sun Mar 12 00:45:00 2017 From: "Tian Lu sobereva[-]sina.com" To: CCL Subject: CCL:G: spin density calculation Message-Id: <-52681-170311234224-6056-fCMs9XPa4Cghd7bqLtWL5g{}server.ccl.net> X-Original-From: "Tian Lu" Date: Sat, 11 Mar 2017 23:42:22 -0500 Sent to CCL by: "Tian Lu" [sobereva[-]sina.com] Hi Anuj, You don't need any special keyword. For the systems with spin multiplicity higher than 1, Gaussian by default carries out unrestricted open-shell calculation, and you can find Mulliken spin population at the end of the output. Note that spin density is a real space function, there are numerous ways to characterize its distribution. Via Multiwfn (http://multiwfn.codeplex.com) and using .fch or .wfn/.wfx file generated by Gaussian as input file, you can calculate spin density at any point, or plot spin density as curve map, plane map and isosurface map, see Section 4.1, 4.3, 4.4, 4.5 of the program manual for examples, respectively. In Multiwfn you can also calculate spin population (integral of spin density in certain region) by many partition methods such as Mulliken, SCPA, Becke, Hirshfeld, AIM basin and ELF basin, see Section 4.A.2 of the manual for an overall. -------------------------------- Best wishes, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China (website: www.keinsci.com) ----- Original Message ----- > From: "anuj tripathi tranuj()gmail.com" To: "Lu, Tian " Subject: CCL:G: spin density calculation Date: 2017-03-12 02:01 I am using Gaussian Software From owner-chemistry@ccl.net Sun Mar 12 06:46:00 2017 From: "teja reddy reddyteja80+*+gmail.com" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-52682-170312064427-15770-zXpn6U2Apgrkmte6mKz56A,server.ccl.net> X-Original-From: teja reddy Content-Type: multipart/alternative; boundary=001a113e2a6e15e937054a8647ba Date: Sun, 12 Mar 2017 16:14:21 +0530 MIME-Version: 1.0 Sent to CCL by: teja reddy [reddyteja80++gmail.com] --001a113e2a6e15e937054a8647ba Content-Type: text/plain; charset=UTF-8 Dear Friends, I have synthesised Ni Complexes(di-nuclear and tri-nuclear) and crystal structures have been solved, in each case there are two perchlorate ions observed in crystal structure. When i am trying to optimize the geometries using Gaussian 09 without symmetry constraints (32-bit binaries and in windows environment) Input: total charge +2, Singlet, More structural deformation observed. charge +2, Triplet, The following errors observed %Nprocessorsshared=4 %mem=1gb 1. dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr called from FIOCnC. when i opened with gaussview following error observed CConnection GLOG=Prase_GLOG0 Gaussian FileIO error detected Line Number 3051 is this error due to memory limit?? is this due to max.no of steps exceeded? Please comment Thanks and Regards --001a113e2a6e15e937054a8647ba Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
De= ar Friends, I have synthesised Ni Complexes(di-nuclear and tri-nuclear) and= crystal structures have been solved, in each case there are two perchlorat= e ions observed in crystal structure. When i am trying to optimize the geom= etries using Gaussian 09 without symmetry constraints (32-bit binaries and = in windows environment)=C2=A0
=C2=A0=C2=A0
Input: =C2=A0total charge +2, Singlet, More structural defor= mation observed.=C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 cha= rge +2, Triplet, =C2=A0The following errors observed
%Nprocessorsshared=3D4
%mem=3D1gb

1.=C2=A0
dumping /fiocom/, unit =3D 3 NFi= les =3D =C2=A0 =C2=A0 1 SizExt =3D =C2=A0 =C2=A0524288 WInBlk =3D =C2=A0 = =C2=A0 =C2=A0 512
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0defal =3D T LstWrd =3D =C2=A0 =C2=A0 =C2=A0 67072 FType=3D2 FMxFil=3D100= 00
=C2=A0Number =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00
=
=C2=A0Base =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A020480
=C2=A0End =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 67072
=C2=A0End1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A067072
=C2=A0Wr Pntr =C2=A0= =C2=A0 =C2=A0 =C2=A0 20480
=C2=A0Rd Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480
=C2=A0Length =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A046592
= =C2=A0Error termination in NtrErr:
=C2=A0NtrErr called from F= IOCnC.
when i o= pened with gaussview following error observed
CConnection GLOG=3DPrase_GLOG0
Gaussian FileIO er= ror detected
Line Number 3051

is this error due to memory limit??
is this due to max= .no of steps exceeded?
Please comment
Thanks and Regards

=C2=A0



--001a113e2a6e15e937054a8647ba-- From owner-chemistry@ccl.net Sun Mar 12 17:15:01 2017 From: "David Shobe avidshobe^^yahoo.com" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-52683-170312164754-31247-nvsGz15FNA/ho9APjf5sUw##server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="----=_Part_5236779_878542472.1489351567293" Date: Sun, 12 Mar 2017 20:46:07 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Shobe [avidshobe..yahoo.com] ------=_Part_5236779_878542472.1489351567293 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Teja-- I've been told that dumping fiocom at the end of a Gaussian job means you r= an out of disk space. =C2=A0Note that 32-bit Gaussian can only use a limite= d amount of the space on your hard drive.=C2=A0 --David=20 On Sunday, March 12, 2017 6:17 AM, teja reddy reddyteja80+*+gmail.com <= owner-chemistry,+,ccl.net> wrote: =20 Dear Friends, I have synthesised Ni Complexes(di-nuclear and tri-nuclear) = and crystal structures have been solved, in each case there are two perchlo= rate ions observed in crystal structure. When i am trying to optimize the g= eometries using Gaussian 09 without symmetry constraints (32-bit binaries a= nd in windows environment)=C2=A0=C2=A0=C2=A0Input: =C2=A0total charge +2, S= inglet, More structural deformation observed.=C2=A0=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 charge +2, Triplet, =C2=A0The follow= ing errors observed%Nprocessorsshared=3D4%mem=3D1gb 1.=C2=A0dumping /fiocom/, unit =3D 3 NFiles =3D =C2=A0 =C2=A0 1 SizExt =3D = =C2=A0 =C2=A0524288 WInBlk =3D =C2=A0 =C2=A0 =C2=A0 512=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0defal =3D T LstWrd =3D =C2= =A0 =C2=A0 =C2=A0 67072 FType=3D2 FMxFil=3D10000=C2=A0Number =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0Base =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A020480=C2=A0End =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 67072=C2=A0End1 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A067072=C2=A0Wr Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480=C2=A0= Rd Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480=C2=A0Length =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A046592=C2=A0Error termination in NtrErr:=C2=A0NtrErr called fro= m FIOCnC. when i opened with gaussview following error observedCConnection GLOG=3DPra= se_GLOG0Gaussian FileIO error detectedLine Number 3051 is this error due to memory limit??is this due to max.no of steps exceeded?= Please commentThanks and Regards =C2=A0 =20 ------=_Part_5236779_878542472.1489351567293 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Teja--

I've been told that dumping fiocom at the end of a Gau= ssian job means you ran out of disk space.  Note that 32-bit Gaussian = can only use a limited amount of the space on your hard drive. =

--David


<= div style=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, = Lucida Grande, sans-serif; font-size: 13px;">
On Sund= ay, March 12, 2017 6:17 AM, teja reddy reddyteja80+*+gmail.com <owner-ch= emistry,+,ccl.net> wrote:


Dear Friends, I have synthe= sised Ni Complexes(di-nuclear and tri-nuclear) and crystal structures have = been solved, in each case there are two perchlorate ions observed in crysta= l structure. When i am trying to optimize the geometries using Gaussian 09 = without symmetry constraints (32-bit binaries and in windows environment)&n= bsp;
  
Input:  total charge +2, Singlet, More structural de= formation observed. 
              =     charge +2, Triplet,  The following errors observed
=
%Npro= cessorsshared=3D4
%mem=3D1gb

1. 
dumping /fiocom/, unit = =3D 3 NFiles =3D     1 SizExt =3D    524288 WInBlk =3D =       512
             = ;      defal =3D T LstWrd =3D       67072 FTy= pe=3D2 FMxFil=3D10000
 Number        =      0
 Base          =  20480
 End             67072
 End1            67072
 Wr Pnt= r         20480
 Rd Pntr       &= nbsp; 20480
 Length          46592<= /div>
&nbs= p;Error termination in NtrErr:
 NtrErr called from FIOCnC.

<= /font>
when i opened with gaussview following error observed
CConnection GLO= G=3DPrase_GLOG0
Gaussian FileIO error detected
Line Number 3051
is this error due to memory limit??
is this due to max.no of steps exceeded= ?
Please comment
<= font color=3D"#000000">Thanks and Regards

 



=


------=_Part_5236779_878542472.1489351567293--