From owner-chemistry@ccl.net Sun Aug 28 11:26:00 2011 From: "Mina Haghdadi mhaghdadi2:-:yahoo.co.uk" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45347-110828011312-11256-As/FOBGnOJQ9jqxGeD/meg]~[server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-934598204-1314508378=:3905" Date: Sun, 28 Aug 2011 06:12:58 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2|-|yahoo.co.uk] --0-934598204-1314508378=:3905 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Jussi, Thak you for answer, but I have seen in papers that pointed to molecular or= bital coeficients that showed for every atoms in molecule. Is there any pro= gram to download that calculate from log.file theses coeficient or homo den= sity? If anybody else has any information, I would be very pleased. Regards M.Haghdadi=C2=A0 --- On Fri, 26/8/11, Jussi Lehtola jussi.lehtola^^^helsinki.fi wrote: > From: Jussi Lehtola jussi.lehtola^^^helsinki.fi Subject: CCL:G: molecular orbital coeficient To: "Haghdadi, Mina " Date: Friday, 26 August, 2011, 12:18 Sent to CCL by: Jussi Lehtola [jussi.lehtola###helsinki.fi] On Fri, 26 Aug 2011 06:54:27 +0100 (BST) "Mina Haghdadi mhaghdadi2||yahoo.co.uk" wrote: >Hi, > >I would like know how can I find the molcular orbital coeficients in >output file of Gaussian. Ofcourse I use pop=3Dregular in input file and >in out put file I take this part=20 >=20 >=C2=A0=C2=A0=C2=A0EIGENVALUES --=C2=A0 =C2=A0 -0.38683=C2=A0 -0.35634=C2= =A0 -0.34607=C2=A0 -0.33026=C2=A0 -0.29483 >=C2=A0=C2=A0=C2=A01 1=C2=A0=C2=A0=C2=A0C=C2=A0 1S=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A0-0.02238=C2=A0=C2=A0=C2=A00.00045=C2=A0 -0.00002=C2=A0 -0.00= 042=C2=A0 -0.00029 >=C2=A0=C2=A0=C2=A02=C2=A0 =C2=A0 =C2=A0 =C2=A0 2S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.05576=C2=A0 -0.00137=C2=A0=C2=A0=C2=A00.00004=C2=A0=C2=A0=C2= =A00.00017=C2=A0=C2=A0=C2=A00.00019 >=C2=A0=C2=A0=C2=A03=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A00.17700=C2=A0=C2=A0=C2=A00.01997=C2=A0=C2=A0=C2=A00.00119=C2= =A0 -0.00327=C2=A0 -0.02460 >=C2=A0=C2=A0=C2=A04=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PY=C2=A0 =C2=A0 =C2=A0 =C2= =A0 -0.03947=C2=A0=C2=A0=C2=A00.12164=C2=A0=C2=A0=C2=A00.00574=C2=A0 -0.009= 20=C2=A0 -0.14166 >=C2=A0=C2=A0=C2=A05=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PZ=C2=A0 =C2=A0 =C2=A0 =C2= =A0 -0.00320=C2=A0 -0.16973=C2=A0 -0.00809=C2=A0=C2=A0=C2=A00.01784=C2=A0= =C2=A0=C2=A00.20415 >=C2=A0=C2=A0=C2=A06=C2=A0 =C2=A0 =C2=A0 =C2=A0 3S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.05002=C2=A0=C2=A0=C2=A00.01252=C2=A0=C2=A0=C2=A00.00071=C2=A0= =C2=A0=C2=A00.01267=C2=A0 -0.00385 >=C2=A0=C2=A0=C2=A07=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PX=C2=A0 =C2=A0 =C2=A0 =C2= =A0 -0.03736=C2=A0=C2=A0=C2=A00.00638=C2=A0=C2=A0=C2=A00.00066=C2=A0 -0.010= 27=C2=A0 -0.01634 >=C2=A0=C2=A0=C2=A08=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PY=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A00.06700=C2=A0=C2=A0=C2=A00.10300=C2=A0=C2=A0=C2=A00.00641=C2= =A0 -0.01918=C2=A0 -0.13449 >=C2=A0=C2=A0=C2=A09=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PZ=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A00.04390=C2=A0 -0.14759=C2=A0 -0.00977=C2=A0=C2=A0=C2=A00.025= 27=C2=A0=C2=A0=C2=A00.18949 (clip) The output you gave above lists the molecular orbital coefficients for each of the atomic basis functions. For the first orbital with energy -0.38683 the coefficient for the 1S basis function on C1 is -0.02238, the coefficient for the 2S basis function on the same atom is 0.05576 and so on. >Which the last column is according to HOMO but I want to know for >example for C11 what's molecular orbital coeficient? While there are >some numbers for C 1s, C2s,=E2=80=A6. I want just one number for C or N,..= . How >can analysis these numbers. There is no "single" number for the MO coefficient of a whole atom. What you probably want is to do population analysis, for instance Mulliken population analysis, which is done by pop=3Dregular. This gives out a single number that you can interpret, e.g., as the charge localized on the given atom. Just scroll down your log file to find the "Condensed to atoms (all electrons)" or "Mulliken atomic charges" bit. --=20 -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc.=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0Doctoral St= udent jussi.lehtola _ helsinki.fi=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0Departmen= t of Physics http://www.helsinki.fi/~jzlehtol=C2=A0 University of Helsinki Office phone: +358 9 191 50 632=C2=A0=C2=A0=C2=A0Finland -------------------------------------------------------- Jussi Lehtola, FM=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2= =A0=C2=A0Tohtorikoulutettava jussi.lehtola _ helsinki.fi=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0Fysiikan = laitos http://www.helsinki.fi/~jzlehtol=C2=A0 Helsingin Yliopisto Ty=C3=B6puhelin: (0)9 191 50 632 -------------------------------------------------------- -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0--0-934598204-1314508378=:3905 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable --0-934598204-1314508378=:3905-- From owner-chemistry@ccl.net Sun Aug 28 12:01:00 2011 From: "Reza Latifi rezalatifi!=!gmail.com" To: CCL Subject: CCL:G: error during running solvent calculations Message-Id: <-45348-110828085931-21055-abj6zFEF+vxut26RVtuBog~~server.ccl.net> X-Original-From: "Reza Latifi" Date: Sun, 28 Aug 2011 08:59:27 -0400 Sent to CCL by: "Reza Latifi" [rezalatifi/a\gmail.com] Dear All, I am trying to do solvent calculations by using following keywords: #p ub3lyp/gen 5d test scf=(direct,maxcycles=1000) nosymm pseudo=cards guess=read geom=check scrf=(cpcm,solvent=acetonitrile,read) and I got this report: Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. Warning! D( 53, 54)= Inf is big! D( 53, 53)=0.46267871D+02 D( 54, 54)=0.46267871D+02 Warning! D( 54, 53)= Inf is big! D( 54, 54)=0.46267871D+02 D( 53, 53)=0.46267871D+02 Warning! D( 70, 71)=0.34117200D+15 is big! D( 70, 70)=0.17268484D+02 D( 71, 71)=0.17268484D+02 Warning! D( 71, 70)=0.34117200D+15 is big! D( 71, 71)=0.17268484D+02 D( 70, 70)=0.17268484D+02 E= NaN DIIS: error= NaN at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= NaN IErMin= 1 ErrMin= NaN ErrMax= NaN EMaxC= 1.00D-01 BMatC= NaN BMatP= NaN IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= NaN Goal= None Shift= 0.000 Gap= NaN Goal= None Shift= 0.000 RMSDP= NaN MaxDP= NaN OVMax= 0.00D+00 Warning! D( 53, 54)= Inf is big! D( 53, 53)=0.46267871D+02 D( 54, 54)=0.46267871D+02 Warning! D( 54, 53)= Inf is big! D( 54, 54)=0.46267871D+02 D( 53, 53)=0.46267871D+02 Warning! D( 70, 71)=0.34117200D+15 is big! D( 70, 70)=0.17268484D+02 D( 71, 71)=0.17268484D+02 Warning! D( 71, 70)=0.34117200D+15 is big! D( 71, 71)=0.17268484D+02 D( 70, 70)=0.17268484D+02 Error on total polarization charges = NaN SCF Done: E(UB+HF-LYP) = NaN A.U. after 1 cycles Convg = NaN -V/T = NaN S**2 = NaN KE= NaN PE= NaN EE= NaN -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = NaN (a.u.) = NaN Total free energy in solution: with all non electrostatic terms (a.u.) = NaN -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = NaN -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 107.62 Dispersion energy (kcal/mol) = -44.46 Repulsion energy (kcal/mol) = 2.92 Total non electrostatic (kcal/mol) = 66.08 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 Fe1 0.00 0.000 0.00 0.00 0.00 2 N2 0.00 0.000 0.00 0.24 0.00 3 N3 0.00 0.000 0.00 0.26 0.00 4 N4 0.00 0.000 0.00 0.26 0.00 5 N5 0.00 0.000 0.00 0.26 0.00 6 C6 0.00 0.000 0.00 0.60 0.00 7 C7 0.00 0.000 0.00 0.60 -0.01 8 C8 0.00 0.000 0.00 0.61 0.00 9 C9 0.00 0.000 0.00 0.60 -0.01 10 C10 0.00 0.000 0.00 0.60 0.00 11 C11 0.00 0.000 0.00 0.60 -0.01 12 C12 0.00 0.000 0.00 0.61 0.00 13 C13 0.00 0.000 0.00 0.61 -0.01 14 C14 2.30 NaN NaN 1.06 -0.22 15 C15 2.43 NaN NaN 1.05 -0.23 16 C16 2.36 NaN NaN 1.05 -0.20 17 C17 2.54 NaN NaN 1.05 -0.23 18 C18 2.39 NaN NaN 1.06 -0.21 19 C19 2.54 NaN NaN 1.05 -0.24 20 C20 2.00 NaN NaN 1.04 -0.17 21 C21 2.60 NaN NaN 1.05 -0.23 22 H22 5.61 NaN NaN 1.11 -0.61 23 H23 5.67 NaN NaN 1.10 -0.60 24 H24 5.72 NaN NaN 1.10 -0.61 25 H25 4.43 NaN NaN 1.10 -0.60 26 H26 5.00 NaN NaN 1.11 -0.62 27 H27 5.64 NaN NaN 1.10 -0.60 28 H28 5.41 NaN NaN 1.10 -0.61 29 H29 5.19 NaN NaN 1.10 -0.60 30 C30 0.00 0.000 0.00 0.17 0.00 31 C31 0.00 0.000 0.00 0.16 0.00 32 C32 0.00 0.000 0.00 0.17 0.00 33 C33 0.00 0.000 0.00 0.17 0.00 34 O34 0.00 0.000 0.00 1.41 -0.04 35 H35 0.00 0.000 0.00 0.34 0.00 36 Cl36 7.92 NaN NaN 3.27 -0.81 37 C37 0.00 0.000 0.00 0.06 0.00 38 C38 0.00 0.000 0.00 0.63 -0.01 39 C39 0.00 0.000 0.00 0.54 0.00 40 C40 5.07 NaN NaN 1.01 -0.47 41 C41 5.06 NaN NaN 1.01 -0.45 42 C42 6.00 NaN NaN 1.05 -0.51 43 H43 7.62 NaN NaN 1.27 -0.79 44 H44 7.55 NaN NaN 1.27 -0.79 45 H45 8.57 NaN NaN 1.32 -0.84 46 C46 0.00 0.000 0.00 0.06 0.00 47 C47 0.03 NaN NaN 0.63 -0.01 48 C48 0.00 0.000 0.00 0.53 0.00 49 C49 5.12 NaN NaN 1.01 -0.47 50 C50 5.10 NaN NaN 1.01 -0.45 51 C51 6.00 NaN NaN 1.05 -0.51 52 H52 7.55 NaN NaN 1.27 -0.79 53 H53 7.55 NaN NaN 1.27 -0.79 54 H54 8.57 NaN NaN 1.32 -0.85 55 C55 0.00 0.000 0.00 0.06 0.00 56 C56 0.00 0.000 0.00 0.54 0.00 57 C57 0.00 0.000 0.00 0.64 -0.02 58 C58 4.74 NaN NaN 1.01 -0.45 59 C59 5.11 NaN NaN 1.01 -0.48 60 C60 6.00 NaN NaN 1.05 -0.52 61 H61 7.05 NaN NaN 1.27 -0.80 62 H62 7.55 NaN NaN 1.27 -0.79 63 H63 8.57 NaN NaN 1.32 -0.85 64 C64 0.00 0.000 0.00 0.06 0.00 65 C65 0.00 0.000 0.00 0.54 0.00 66 C66 0.00 0.000 0.00 0.63 -0.01 67 C67 5.14 NaN NaN 1.01 -0.45 68 C68 5.00 NaN NaN 1.01 -0.47 69 C69 6.00 NaN NaN 1.05 -0.51 70 H70 7.06 NaN NaN 1.27 -0.79 71 H71 7.55 NaN NaN 1.27 -0.80 72 H72 8.57 NaN NaN 1.32 -0.85 73 Cl73 11.97 NaN NaN 3.23 -1.26 74 Cl74 17.26 NaN NaN 3.32 -1.70 75 Cl75 17.46 NaN NaN 3.32 -1.69 76 Cl76 10.95 NaN NaN 3.13 -1.15 77 Cl77 9.60 NaN NaN 3.05 -1.04 78 Cl78 16.31 NaN NaN 3.31 -1.66 79 Cl79 16.49 NaN NaN 3.33 -1.63 80 Cl80 18.02 NaN NaN 3.33 -1.72 81 C81 0.00 0.000 0.00 0.22 0.00 82 C82 0.18 NaN NaN 0.33 -0.01 83 H83 0.00 0.000 0.00 1.03 -0.01 84 C84 0.00 0.000 0.00 0.35 0.00 85 C85 0.73 NaN NaN 0.39 -0.03 86 H86 3.50 NaN NaN 1.15 -0.43 87 H87 0.00 0.000 0.00 0.97 -0.02 88 H88 0.74 NaN NaN 1.22 -0.11 89 H89 0.00 0.000 0.00 1.11 -0.04 90 C90 0.85 NaN NaN 0.41 -0.03 91 C91 1.10 NaN NaN 0.36 -0.03 92 H92 4.53 NaN NaN 1.22 -0.50 93 H93 5.48 NaN NaN 1.28 -0.59 94 C94 0.56 NaN NaN 0.40 -0.01 95 H95 4.25 NaN NaN 0.94 -0.43 96 H96 5.59 NaN NaN 1.30 -0.67 97 C97 1.15 NaN NaN 0.35 -0.02 98 H98 8.38 NaN NaN 1.29 -0.79 99 H99 5.47 NaN NaN 0.96 -0.52 100 H100 0.94 NaN NaN 0.99 -0.11 101 H101 7.17 NaN NaN 1.30 -0.78 102 H102 8.30 NaN NaN 1.30 -0.75 103 H103 7.67 NaN NaN 1.30 -0.78 Added spheres: 368.30 NaN NaN 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is NaN a.u. -------------------------------------------------------------------- Annihilation of the first spin contaminant: S**2 before annihilation NaN, after NaN Leave Link 502 at Thu Mar 24 12:47:10 2011, MaxMem= 838860800 cpu: 72994.8 (Enter /opt/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Do you know what the problem is? All the best Reza From owner-chemistry@ccl.net Sun Aug 28 13:32:01 2011 From: "Mohamed Imran PK imranpkm(!)gmail.com" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45349-110828123731-19538-B4+wEyn9aMHTKa+dUEzhBw .. server.ccl.net> X-Original-From: Mohamed Imran PK Content-Type: multipart/alternative; boundary=0015174c40e8033f3804ab93641f Date: Sun, 28 Aug 2011 22:07:13 +0530 MIME-Version: 1.0 Sent to CCL by: Mohamed Imran PK [imranpkm*|*gmail.com] --0015174c40e8033f3804ab93641f Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Chemcraft shows these values: chemcraftprogdotcom Imran On Sun, Aug 28, 2011 at 10:42 AM, Mina Haghdadi mhaghdadi2:-:yahoo.co.uk < owner-chemistry^ccl.net> wrote: > Dear Jussi, > Thak you for answer, but I have seen in papers that pointed to molecular > orbital coeficients that showed for every atoms in molecule. Is there any > program to download that calculate from log.file theses coeficient or hom= o > density? > If anybody else has any information, I would be very pleased. > Regards > M.Haghdadi > > > --- On Fri, 26/8/11, Jussi Lehtola jussi.lehtola^^^helsinki.fi ccl.net> wrote: > > > > From: Jussi Lehtola jussi.lehtola^^^helsinki.fi ccl.net> > Subject: CCL:G: molecular orbital coeficient > To: "Haghdadi, Mina " > Date: Friday, 26 August, 2011, 12:18 > > > > Sent to CCL by: Jussi Lehtola [jussi.lehtola###helsinki.fi] > On Fri, 26 Aug 2011 06:54:27 +0100 (BST) > "Mina Haghdadi mhaghdadi2||yahoo.co.uk" wrote= : > >Hi, > > > >I would like know how can I find the molcular orbital coeficients in > >output file of Gaussian. Ofcourse I use pop=3Dregular in input file and > >in out put file I take this part > > > > EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483 > > 1 1 C 1S -0.02238 0.00045 -0.00002 -0.00042 -0.00029 > > 2 2S 0.05576 -0.00137 0.00004 0.00017 0.00019 > > 3 2PX 0.17700 0.01997 0.00119 -0.00327 -0.02460 > > 4 2PY -0.03947 0.12164 0.00574 -0.00920 -0.14166 > > 5 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.20415 > > 6 3S 0.05002 0.01252 0.00071 0.01267 -0.00385 > > 7 3PX -0.03736 0.00638 0.00066 -0.01027 -0.01634 > > 8 3PY 0.06700 0.10300 0.00641 -0.01918 -0.13449 > > 9 3PZ 0.04390 -0.14759 -0.00977 0.02527 0.18949 > > (clip) > > The output you gave above lists the molecular orbital coefficients for > each of the atomic basis functions. For the first orbital with energy > -0.38683 the coefficient for the 1S basis function on C1 is -0.02238, > the coefficient for the 2S basis function on the same atom is 0.05576 > and so on. > > >Which the last column is according to HOMO but I want to know for > >example for C11 what's molecular orbital coeficient? While there are > >some numbers for C 1s, C2s,=85. I want just one number for C or N,... Ho= w > >can analysis these numbers. > > There is no "single" number for the MO coefficient of a whole atom. > What you probably want is to do population analysis, for > instance Mulliken population analysis, which is done by pop=3Dregular. > This gives out a single number that you can interpret, e.g., as the > charge localized on the given atom. > > Just scroll down your log file to find the "Condensed to atoms (all > electrons)" or "Mulliken atomic charges" bit. > -- > -------------------------------------------------------- > Mr. Jussi Lehtola, M. Sc. Doctoral Student > jussi.lehtola _ helsinki.fi Department of Physics > http://www.helsinki.fi/~jzlehtol University of Helsinki > Office phone: +358 9 191 50 632 Finland > -------------------------------------------------------- > Jussi Lehtola, FM Tohtorikoulutettava > jussi.lehtola _ helsinki.fi Fysiikan laitos > http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto > Ty=F6puhelin: (0)9 191 50 632 > -------------------------------------------------------- > > > > -=3D This is automatically added to each message by the mailing script = =3D---0-934598204-1314508378:3905 > Content-Type: text/html; charsetutf-8 > Content-Transfer-Encoding: quoted-printable > >
Dear Jussi,
Thak you for answer, but I have seen in papers that pointed to molecul= ar orbital coeficients that showed for every atoms in molecule. Is there an= y program to download that calculate from log.file theses coeficient or hom= o density?
If anybody else has any information, I would be very pleased.
Regards
M.Haghdadi 


--- On Fri, 26/8/11, Jussi Lehtola juss= i.lehtola^^^helsinki.fi <owner-chemistry*ccl.net> wrote:

From: Jussi Lehtola jussi.lehtola^^^helsinki.fi &= lt;owner-chemistry*ccl.net>
Subject: CCL:G: molecular orbital coefici= ent
To: "Haghdadi, Mina " <mhaghdadi2*yahoo.co.uk>
Date= : Friday, 26 August, 2011, 12:18


Sent to CCL by: Jussi Lehtola [jussi.lehtola###h= elsinki.fi]
On Fri, 26 Aug 2011 06:54:27 +0100 (BST)
"Mina Haghdadi m= haghdadi2||yahoo.co.uk" <owner-chemistry _ ccl.net> wrote:
>Hi,=
>
>I would like know how can I find the molcular orbital coefi= cients in
>output file of Gaussian. Ofcourse I use pop=3Dregular in i= nput file and
>in out put file I take this part
>
>&nbs= p;  EIGENVALUES --    -0.38683  -0.35634  -0.= 34607  -0.33026  -0.29483
>   1 1  = ; C  1S         -0.02238  = ; 0.00045  -0.00002  -0.00042  -0.00029
> &n= bsp; 2        2S         = 0.05576  -0.00137   0.00004   0.00017&n= bsp;  0.00019
>   3        2PX         0.17700   = 0.01997   0.00119  -0.00327  -0.02460
> = ;  4        2PY        -0= .03947   0.12164   0.00574  -0.00920&nbs= p; -0.14166
>   5        2PZ =       -0.00320  -0.16973  -0.00809  &nb= sp;0.01784   0.20415
>   6   =     3S          0.05002  &nbs= p;0.01252   0.00071   0.01267  -0.00385<= BR>>   7        3PX    &nbs= p;   -0.03736   0.00638   0.00066  = -0.01027  -0.01634
>   8      &nbs= p; 3PY         0.06700   0.10300   0.0064= 1  -0.01918  -0.13449
>   9    &nb= sp;   3PZ         0.04390  -0.14759=   -0.00977   0.02527   0.18949

(c= lip)

The output you gave above lists the molecular orbital coefficie= nts for
each of the atomic basis functions. For the first orbital with e= nergy
-0.38683 the coefficient for the 1S basis function on C1 is -0.022= 38,
the coefficient for the 2S basis function on the same atom is 0.0557= 6
and so on.

>Which the last column is according to HOMO but I= want to know for
>example for C11 what's molecular orbital coeficien= t? While there are
>some numbers for C 1s, C2s,=E2=80=A6. I want just= one number for C or N,... How
>can analysis these numbers.

Th= ere is no "single" number for the MO coefficient of a whole atom.
What you probably want is to do population analysis, for
instance Mulliken p= opulation analysis, which is done by pop=3Dregular.
This gives out a sin= gle number that you can interpret, e.g., as the
charge localized on the = given atom.

Just scroll down your log file to find the "Condensed to= atoms (all
electrons)" or "Mulliken atomic charges" bit.
--
----= ----------------------------------------------------
Mr. Jussi Lehtola, = M. Sc.         Doctoral Student
jussi.leht= ola _ helsinki.fi         Department of Physi= cs
http://w= ww.helsinki.fi/~jzlehtol  University of Helsinki
Office phone: = +358 9 191 50 632   Finland
-----------------------------= ---------------------------
Jussi Lehtola, FM       =          Tohtorikoulutettava
jussi.lehtola _ helsinki.fi =        Fysiikan laitos
http://www.helsinki.fi/~jzlehtol&= nbsp; Helsingin Yliopisto
Ty=C3=B6puhelin: (0)9 191 50 632
----------= ----------------------------------------------



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style=3D"font: inherit;">
Dear Jussi,
>
Thak you for answer, but I have seen in papers that pointed to > molecular orbital coeficients that showed for every atoms in molecule. Is > there any program to download that calculate from log.file theses coefici= ent > or homo density?
>
If anybody else has any information, I would be very pleased.
>
Regards
>
M.Haghdadi 


--- On Fri, 26/8/11, Jussi Lehtola > jussi.lehtola^^^helsinki.fi <owner-chemistry*o*ccl.net> > wrote:
>
5px; MARGIN-LEFT: 5px">
From: Jussi Lehtola jussi.lehtola^^^helsinki.f= i<owner-chemistry*o* > ccl.net>
Subject: CCL:G: molecular orbital coeficient
To: > "Haghdadi, Mina " <mhaghdadi2*o*yahoo.co.uk>
Date: Friday, 26 > August, 2011, 12:18

>

Sent to CCL by: Jussi Lehtola [jussi.lehtola##= # > helsinki.fi]
On Fri, 26 Aug 2011 06:54:27 +0100 (BST)
"Mina Haghdad= i > mhaghdadi2||yahoo.co.uk" <owner-chemistry _ ccl.net> > wrote:
>Hi,
>
>I would like know how can I find the > molcular orbital coeficients in
>output file of Gaussian. Ofcourse = I > use pop=3Dregular in input file and
>in out put file I take this pa= rt >
>
>   EIGENVALUES --    > -0.38683  -0.35634  -0.34607  -0.33026  > -0.29483
>   1 1   C  1S  >        -0.02238   0.00045  > -0.00002  -0.00042  -0.00029
>   2  >       2S          0.05576  > -0.00137   0.00004   0.00017  &nb= sp;0.00019
>   3  >     >   2PX      >    0.17700   0.01997   0.001= 19  > -0.00327  -0.02460
>   4      >   2PY        > -0.03947   0.12164   0.00574  > -0.00920  -0.14166
>   5      >   2PZ        -0.00320  -0.16973  > -0.00809   0.01784   0.20415
> &= nbsp; 6  >       3S          > 0.05002   0.01252   0.00071  &nbs= p;0.01267  > -0.00385
>   7        3PX  >       > -0.03736   0.00638   0.00066  > -0.01027  -0.01634
>   8      >   3PY      >    0.06700   0.10300   0.00= 641  > -0.01918  -0.13449
>   9      >   3PZ         0.04390  > -0.14759  > -0.00977   0.02527   0.18949

(clip)<= BR>
The > output you gave above lists the molecular orbital coefficients for
eac= h > of the atomic basis functions. For the first orbital with energy
-0.38= 683 > the coefficient for the 1S basis function on C1 is -0.02238,
the > coefficient for the 2S basis function on the same atom is 0.05576
and = so > on.

>Which the last column is according to HOMO but I want to k= now > for
>example for C11 what's molecular orbital coeficient? While the= re > are
>some numbers for C 1s, C2s,=85. I want just one number for C o= r > N,... How
>can analysis these numbers.

There is no "single" > number for the MO coefficient of a whole atom.
What > you probably want is to do population analysis, for
instance Mulliken > population analysis, which is done by pop=3Dregular.
This gives out a > single number that you can interpret, e.g., as the
charge localized on > the given atom.

Just scroll down your log file to find the "Conden= sed > to atoms (all
electrons)" or "Mulliken atomic charges" bit.
-- >
--------------------------------------------------------
Mr. Jussi > Lehtola, M. Sc.         Doctoral > Student
jussi.lehtola _ helsinki.fi      >    Department of Physics
http://www.helsinki.fi/~jzlehtol" target=3D_blank> > http://www.helsinki.fi/~jzlehtol  University of > Helsinki
Office phone: +358 9 191 50 632   Finland
-= -------------------------------------------------------
Jussi > Lehtola, FM              >    Tohtorikoulutettava
jussi.lehtola _ helsinki.fi&nbs= p; >        Fysiikan laitos
http://www.helsinki.fi/~jzlehtol" target=3D_blank> > http://www.helsinki.fi/~jzlehtol  Helsingin > Yliopisto
Ty=F6puhelin: (0)9 191 50 > 632
--------------------------------------------------------


-=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 change
= the > strange characters on the top line to the *o* sign. You can also
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--=20 There are only atoms and space, the rest is opinion. --0015174c40e8033f3804ab93641f Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
Chemcraft shows these values: chemcraftprogdotcom
Imra= n

On Sun, Aug 28, 2011 at 10:42 AM, Mina = Haghdadi mhaghdadi2:-:yahoo.co.uk <owner-chemistry^= ccl.net> wrote:
Dear Jussi,
Thak you for answer, but I have seen in papers that pointed to molecular or= bital coeficients that showed for every atoms in molecule. Is there any pro= gram to download that calculate from log.file theses coeficient or homo den= sity?
If anybody else has any information, I would be very pleased.
Regards
M.Haghdadi=A0


--- On Fri, 26/8/11, Jussi Lehtola jussi.lehtola^^^helsinki.fi <owner-chemistry*o*ccl.net> wrote:


> From: Jussi Lehtola jussi.lehtola^^^helsinki.fi <owner-chemistry*o*ccl.net>
Subject: CCL:G: molecular orbital coeficient
To: "Haghdadi, Mina " <mhaghdadi2*o*yahoo.co.uk>
Date: Friday, 26 August, 2011, 12:18



Sent to CCL by: Jussi Lehtola [jussi.lehtola###helsinki.fi]
On Fri, 26 Aug 2011 06:54:27 +0100 (BST)
"Mina Haghdadi mhaghdadi2||yahoo.co.uk" <owner-chemistry _ ccl.net> wrote:
>Hi,
>
>I would like know how can I find the molcular orbital coeficients in >output file of Gaussian. Ofcourse I use pop=3Dregular in input file and=
>in out put file I take this part
>
>=A0=A0=A0EIGENVALUES --=A0 =A0 -0.38683=A0 -0.35634=A0 -0.34607=A0 -0.3= 3026=A0 -0.29483
>=A0=A0=A01 1=A0=A0=A0C=A0 1S=A0 =A0 =A0 =A0=A0=A0-0.02238=A0=A0=A00.000= 45=A0 -0.00002=A0 -0.00042=A0 -0.00029
>=A0=A0=A02=A0 =A0 =A0 =A0 2S=A0 =A0 =A0 =A0 =A0 0.05576=A0 -0.00137=A0= =A0=A00.00004=A0=A0=A00.00017=A0=A0=A00.00019
>=A0=A0=A03=A0 =A0 =A0 =A0 2PX=A0 =A0 =A0 =A0=A0=A00.17700=A0=A0=A00.019= 97=A0=A0=A00.00119=A0 -0.00327=A0 -0.02460
>=A0=A0=A04=A0 =A0 =A0 =A0 2PY=A0 =A0 =A0 =A0 -0.03947=A0=A0=A00.12164= =A0=A0=A00.00574=A0 -0.00920=A0 -0.14166
>=A0=A0=A05=A0 =A0 =A0 =A0 2PZ=A0 =A0 =A0 =A0 -0.00320=A0 -0.16973=A0 -0= .00809=A0=A0=A00.01784=A0=A0=A00.20415
>=A0=A0=A06=A0 =A0 =A0 =A0 3S=A0 =A0 =A0 =A0 =A0 0.05002=A0=A0=A00.01252= =A0=A0=A00.00071=A0=A0=A00.01267=A0 -0.00385
>=A0=A0=A07=A0 =A0 =A0 =A0 3PX=A0 =A0 =A0 =A0 -0.03736=A0=A0=A00.00638= =A0=A0=A00.00066=A0 -0.01027=A0 -0.01634
>=A0=A0=A08=A0 =A0 =A0 =A0 3PY=A0 =A0 =A0 =A0=A0=A00.06700=A0=A0=A00.103= 00=A0=A0=A00.00641=A0 -0.01918=A0 -0.13449
>=A0=A0=A09=A0 =A0 =A0 =A0 3PZ=A0 =A0 =A0 =A0=A0=A00.04390=A0 -0.14759= =A0 -0.00977=A0=A0=A00.02527=A0=A0=A00.18949

(clip)

The output you gave above lists the molecular orbital coefficients for
each of the atomic basis functions. For the first orbital with energy
-0.38683 the coefficient for the 1S basis function on C1 is -0.02238,
the coefficient for the 2S basis function on the same atom is 0.05576
and so on.

>Which the last column is according to HOMO but I want to know for
>example for C11 what's molecular orbital coeficient? While there ar= e
>some numbers for C 1s, C2s,=85. I want just one number for C or N,... H= ow
>can analysis these numbers.

There is no "single" number for the MO coefficient of a whole ato= m.
What you probably want is to do population analysis, for
instance Mulliken population analysis, which is done by pop=3Dregular.
This gives out a single number that you can interpret, e.g., as the
charge localized on the given atom.

Just scroll down your log file to find the "Condensed to atoms (all electrons)" or "Mulliken atomic charges" bit.
--
--------------------------------------------------------
Mr. Jussi Lehtola, M. Sc.=A0 =A0 =A0 =A0=A0=A0Doctoral Student
jussi.lehtola _ helsinki.f= i=A0 =A0 =A0 =A0=A0=A0Department of Physics
http://www.h= elsinki.fi/~jzlehtol=A0 University of Helsinki
Office phone: +358 9 191 50 632=A0=A0=A0Finland
--------------------------------------------------------
Jussi Lehtola, FM=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0Tohtorikoulutettava jussi.lehtola _ helsinki.f= i=A0 =A0 =A0 =A0=A0=A0Fysiikan laitos
http://www.h= elsinki.fi/~jzlehtol=A0 Helsingin Yliopisto
Ty=F6puhelin: (0)9 191 50 632
--------------------------------------------------------



-=3D This is automatically added to each message by the mailing script =3D-= =A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D= "0" ><tr><td valign=3D"top" style=3D"f= ont: inherit;"><DIV>Dear Jussi,</DIV>
<DIV>Thak you for answer, but I have seen in papers that pointed to m= olecular orbital coeficients that showed for every atoms in molecule. Is th= ere any program to download that calculate from log.file theses coeficient = or homo density?</DIV>
<DIV>If anybody else has any information, I would be very pleased.<= ;/DIV>
<DIV>Regards</DIV>
<DIV>M.Haghdadi&nbsp;<BR><BR><BR>--- On <B&g= t;Fri, 26/8/11, Jussi Lehtola jussi.lehtola^^^helsinki.fi <I>&lt;owner-chemistry*o*ccl.net&gt;</I></= B> wrote:<BR></DIV>
<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING= -LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: Jussi Lehtola jussi.l= ehtola^^^helsinki.fi &= amp;lt;owner-chemistry*o*ccl.n= et&gt;<BR>Subject: CCL:G: molecular orbital coeficient<BR&= gt;To: "Haghdadi, Mina " &lt;mhaghdadi2*o*yahoo.co.uk&gt;<BR>Date: Friday= , 26 August, 2011, 12:18<BR><BR>
<DIV class=3DplainMail><BR>Sent to CCL by: Jussi Lehtola [jussi= .lehtola###helsinki.fi= ]<BR>On Fri, 26 Aug 2011 06:54:27 +0100 (BST)<BR>"Mina Hag= hdadi mhaghdadi2||yahoo.co= .uk" &lt;owner-chemistry _ ccl.net&gt; wrote:<BR>&gt;Hi,<BR>&g= t;<BR>&gt;I would like know how can I find the molcular orbital c= oeficients in<BR>&gt;output file of Gaussian. Ofcourse I use pop= =3Dregular in input file and<BR>&gt;in out put file I take this p= art <BR>&gt; <BR>&gt;&nbsp;&nbsp;&nbsp;EIGE= NVALUES --&nbsp; &nbsp; -0.38683&nbsp; -0.35634&nbsp; -0.34= 607&nbsp; -0.33026&nbsp; -0.29483<BR>&gt;&nbsp;&n= bsp;&nbsp;1 1&nbsp;&nbsp;&nbsp;C&nbsp; 1S&nbsp; &am= p;nbsp; &nbsp; &nbsp;&nbsp;&nbsp;-0.02238&nbsp;&nbs= p;&nbsp;0.00045&nbsp; -0.00002&nbsp; -0.00042&nbsp; -0.0002= 9<BR>&gt;&nbsp;&nbsp;&nbsp;2&nbsp; &nbsp; &am= p;nbsp; &nbsp; 2S&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.05576&nbsp; -0.00137&nbsp;&nbsp;&nbsp;0.00004&nbsp;&= amp;nbsp;&nbsp;0.00017&nbsp;&nbsp;&nbsp;0.00019<BR>&a= mp;gt;&nbsp;&nbsp;&nbsp;3&nbsp; &nbsp; &nbsp;
=A0&nbsp; 2PX&nbsp; &nbsp; &nbsp; &nbsp;&nbsp;&= nbsp;0.17700&nbsp;&nbsp;&nbsp;0.01997&nbsp;&nbsp;&n= bsp;0.00119&nbsp; -0.00327&nbsp; -0.02460<BR>&gt;&nbs= p;&nbsp;&nbsp;4&nbsp; &nbsp; &nbsp; &nbsp; 2PY&= nbsp; &nbsp; &nbsp; &nbsp; -0.03947&nbsp;&nbsp;&nbs= p;0.12164&nbsp;&nbsp;&nbsp;0.00574&nbsp; -0.00920&nbsp;= -0.14166<BR>&gt;&nbsp;&nbsp;&nbsp;5&nbsp; &n= bsp; &nbsp; &nbsp; 2PZ&nbsp; &nbsp; &nbsp; &nbsp; -= 0.00320&nbsp; -0.16973&nbsp; -0.00809&nbsp;&nbsp;&nbsp;= 0.01784&nbsp;&nbsp;&nbsp;0.20415<BR>&gt;&nbsp;&am= p;nbsp;&nbsp;6&nbsp; &nbsp; &nbsp; &nbsp; 3S&nbsp; = &nbsp; &nbsp; &nbsp; &nbsp; 0.05002&nbsp;&nbsp;&= ;nbsp;0.01252&nbsp;&nbsp;&nbsp;0.00071&nbsp;&nbsp;&= nbsp;0.01267&nbsp; -0.00385<BR>&gt;&nbsp;&nbsp;&n= bsp;7&nbsp; &nbsp; &nbsp; &nbsp; 3PX&nbsp; &nbsp; &= amp;nbsp; &nbsp; -0.03736&nbsp;&nbsp;&nbsp;0.00638&nbsp= ;&nbsp;&nbsp;0.00066&nbsp; -0.01027&nbsp; -0.01634<BR>= ;&gt;&nbsp;&nbsp;&nbsp;8&nbsp; &nbsp; &nbsp; &a= mp;nbsp; 3PY&nbsp; &nbsp; &nbsp;
=A0&nbsp;&nbsp;&nbsp;0.06700&nbsp;&nbsp;&nbsp;0.103= 00&nbsp;&nbsp;&nbsp;0.00641&nbsp; -0.01918&nbsp; -0.134= 49<BR>&gt;&nbsp;&nbsp;&nbsp;9&nbsp; &nbsp; &a= mp;nbsp; &nbsp; 3PZ&nbsp; &nbsp; &nbsp; &nbsp;&nbsp= ;&nbsp;0.04390&nbsp; -0.14759&nbsp; -0.00977&nbsp;&nbsp= ;&nbsp;0.02527&nbsp;&nbsp;&nbsp;0.18949<BR><BR>= (clip)<BR><BR>The output you gave above lists the molecular orb= ital coefficients for<BR>each of the atomic basis functions. For the = first orbital with energy<BR>-0.38683 the coefficient for the 1S basi= s function on C1 is -0.02238,<BR>the coefficient for the 2S basis fun= ction on the same atom is 0.05576<BR>and so on.<BR><BR>&a= mp;gt;Which the last column is according to HOMO but I want to know for<= BR>&gt;example for C11 what's molecular orbital coeficient? Whil= e there are<BR>&gt;some numbers for C 1s, C2s,=85. I want just on= e number for C or N,... How<BR>&gt;can analysis these numbers.<= ;BR><BR>There is no "single" number for the MO coefficie= nt of a whole atom.<BR>What
=A0you probably want is to do population analysis, for<BR>instance Mu= lliken population analysis, which is done by pop=3Dregular.<BR>This g= ives out a single number that you can interpret, e.g., as the<BR>char= ge localized on the given atom.<BR><BR>Just scroll down your lo= g file to find the "Condensed to atoms (all<BR>electrons)" = or "Mulliken atomic charges" bit.<BR>-- <BR>---------= -----------------------------------------------<BR>Mr. Jussi Lehtola,= M. Sc.&nbsp; &nbsp; &nbsp; &nbsp;&nbsp;&nbsp;Docto= ral Student<BR>jussi.lehtola _ helsinki.fi&nbsp; &nbsp; &nbsp; &nbsp;&= nbsp;&nbsp;Department of Physics<BR><A href=3D"http://www.helsinki.fi= /~jzlehtol" target=3D_blank>http://www.helsinki.fi/~jzlehtol</A>&= amp;nbsp; University of Helsinki<BR>Office phone: +358 9 191 50 632&= nbsp;&nbsp;&nbsp;Finland<BR>---------------------------------= -----------------------<BR>Jussi Lehtola, FM&nbsp; &nbsp; &am= p;nbsp; &nbsp; &nbsp; &nbsp; &nbsp;
=A0&nbsp;&nbsp;&nbsp;Tohtorikoulutettava<BR>jussi.lehtola= _ helsinki.fi&nbs= p; &nbsp; &nbsp; &nbsp;&nbsp;&nbsp;Fysiikan laitos<B= R><A href=3D"http://www.helsinki.fi/~jzlehtol" target=3D_blank><= a href=3D"http://www.helsinki.fi/~jzlehtol" target=3D"_blank">http://www.he= lsinki.fi/~jzlehtol</A>&nbsp; Helsingin Yliopisto<BR>Ty= =F6puhelin: (0)9 191 50 632<BR>--------------------------------------= ------------------<BR><BR><BR><BR>-=3D This is auto= matically added to each message by the mailing script =3D-<BR>To reco= ver the email address of the author of the message, please change<BR>= the strange characters on the top line to the *o* sign. You can also<BR&= gt;<BR><BR>= ;E-mail to subscribers: <A href=3D"http://uk.= mc283.mail.yahoo.com/mc/compose?to=3DCHEMISTRY*o*ccl.net" ymailto= =3D"mailto:CHEMISTRY*o*ccl.net">CHEMISTRY*o*ccl.net</A> or use:<BR>&a= mp;nbsp; &nbsp; &nbsp; <A href=3D"http://www.ccl.net/cgi= -bin/ccl/send_ccl_message" target=3D_blank>http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message</A><BR><BR>E-mail to =A0administrators: <A href=3D"http://= uk.mc283.mail.yahoo.com/mc/compose?to=3DCHEMISTRY-REQUEST*o*ccl.net&quo= t; ymailto=3D"mailto:CHEMISTRY-RE= QUEST*o*ccl.net"&= gt;CHEMISTRY-REQUEST*o*ccl.net= </A> or use<BR>&nbsp; &nbsp; &nbsp; <A href= =3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" targe= t=3D_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A&= gt;<BR><BR<BR>&nbsp; &nbsp; &nbsp; <A href=3D= "http://www.ccl.net/chemistry/sub_unsub.shtml" target=3D_blan= k>http://www.ccl.net/chemistry/sub_unsub.shtml</A><BR>&l= t;BR>Before posting, check wait time at: <A href=3D"http://www.ccl.net/" target= =3D_blank>http://www.cc= l.net</A><BR><BR>Job: <A href=3D"http://www.ccl.net/jobs"= target=3D_blank>h= ttp://www.ccl.net/jobs</A> <BR>Conferences: <A href=3D&q= uot;http://server.ccl.net/chemistry/announcements/conferences= /" target=3D_blank>http://server.ccl.net/chemistr= y/announcements/conferences/</A><BR><BR>Search Messag= es: <A href=3D"http://www.ccl.net/chemistry/searchccl/index.s= html"
=A0target=3D_blank>http://www.ccl.net/chemistry/searchccl/index.sh= tml</A><BR><BR<BR>&nbsp; &nbsp; &nbsp;= <A href=3D"http://www.ccl.net/spammers.txt" target=3D_blank>http://www.ccl.net/s= pammers.txt</A><BR><BR>RTFI: <A href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" target=3D_b= lank>http://www.ccl.net/chemistry/aboutccl/instructions/</= A><BR><BR><BR></DIV></BLOCKQUOTE></td&g= t;</tr></table>



--
There are only atoms and = space, the rest is opinion.
--0015174c40e8033f3804ab93641f-- From owner-chemistry@ccl.net Sun Aug 28 16:16:00 2011 From: "Marcel Swart marcel.swart ~~ icrea.cat" To: CCL Subject: CCL: molecular orbital coeficient Message-Id: <-45350-110828153300-2472-2I38GdkHabJumuhrOs1j7A#%#server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-14--902168087 Date: Sun, 28 Aug 2011 21:32:44 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Marcel Swart [marcel.swart|icrea.cat] --Apple-Mail-14--902168087 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Still no version for Mac though. Marcel On 28 Aug 2011, at 18:37, Mohamed Imran PK imranpkm(!)gmail.com wrote: > Chemcraft shows these values: chemcraftprogdotcom > Imran =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart .. icrea.cat marcel.swart .. udg.edu web http://www.marcelswart.eu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail-14--902168087 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Still = no version for Mac = though.

Marcel

On 28 Aug = 2011, at 18:37, Mohamed Imran PK imranpkm(!)gmail.com wrote:

Chemcraft = shows these values: = chemcraftprogdotcom
Imran


=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Institut de Qu=EDmica = Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus = Montilivi
17071 Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart .. udg.edu




= --Apple-Mail-14--902168087-- From owner-chemistry@ccl.net Sun Aug 28 21:29:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira__ist.utl.pt" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45351-110828210031-16139-RXas2LdUfOhuJ7NBQRbQog a server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 29 Aug 2011 02:00:03 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira/./ist.utl.pt] I think what you're looking for is a Mulliken fragment analysis. You can do this with a special single point file from Gaussian and QMForge. The latter you can download here: http://faculty.washington.edu/adamlt82/QMForge-11Mar27.zip The documentation is here: http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Main_Page Best wishes, -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN --