From owner-chemistry@ccl.net Tue Nov 11 02:54:00 2014 From: "Tamilmani Selvaraj stamilmani89 : gmail.com" To: CCL Subject: CCL:G: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50734-141111020739-5534-2q6OkDNDGgVgGsaitoS4gw%a%server.ccl.net> X-Original-From: Tamilmani Selvaraj Content-Type: multipart/alternative; boundary=001a11c3f5bce11b0b05078feebc Date: Tue, 11 Nov 2014 12:36:52 +0530 MIME-Version: 1.0 Sent to CCL by: Tamilmani Selvaraj [stamilmani89() gmail.com] --001a11c3f5bce11b0b05078feebc Content-Type: text/plain; charset=ISO-8859-1 Thanks all for your suggestions. Already i tried with GaussSum software. It gives only the energy of HOMO and LUMO levels. But I would like to calculate the percentage contribution of each atomic orbital of individual atoms for a given compound. On Fri, Nov 7, 2014 at 8:35 PM, Ramesh Kumar rameshchitumalla*o*gmail.com < owner-chemistry/./ccl.net> wrote: > You can do it with GaussSum software (freeware), after performing a single > point calculation in G09. > Use POP=full density=all keywords in Gaussian. > > Follow the below link for more info, > http://gausssum.sourceforge.net/DocBook/ch06s02.html > > On Fri, Nov 7, 2014 at 2:24 PM, Tamilmani Selvaraj stamilmani89]=[ > gmail.com wrote: > >> >> Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] >> IIT Madras, Chennai >> >> >> Hello, >> This is Tamil from IIT madras, Chennai. Currently I am working in >> transition metal complexes. I am using G09. I need to calculate percentage >> contribution of atomic orbitals to HOMO and LUMO. I don't know how to do >> that. Please let me know how to calculate it.>> E-mail to subscribers: CHEMISTRY ~ ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use>> >> >> > > > -- > > *With Best Regards* > > *Dr. CH. Ramesh Kumar* > Post Doctoral Research Fellow > Cyclotron Research Centre, > Pusan National University, Busan. > Republic of Korea, 609735 > > -- *-*tamil*-* --001a11c3f5bce11b0b05078feebc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thanks all for your suggestions. Already i tried with Gaus= sSum software. It gives only the energy of HOMO and LUMO levels. But I woul= d like to calculate the percentage contribution of each atomic orbital of i= ndividual atoms for a given compound.=A0

On Fri, Nov 7, 2014 at 8:35 PM, Ramesh Kumar rameshc= hitumalla*o*gmail.com &l= t;owner-chemis= try/./ccl.net> wrote:
You can do it with GaussSum software (freeware), = after performing a single point calculation in G09.
Follow the below link for more info,
http://gausssum.sour= ceforge.net/DocBook/ch06s02.html

On Fri, Nov 7, 2014 at 2:24 PM, Tamilman= i Selvaraj stamilmani89]=3D[= gmail.com <owner-chemistry ~ ccl.net> wrote:
=

Sent to CCL by: "Tamilmani=A0 =A0Selvaraj" [stamilmani89[*]gmail.com]
IIT Madras, Chennai


Hello,
This is Tamil from IIT madras, Chennai. Currently I am working in transitio= n metal complexes. I am using G09. I need to calculate percentage contribut= ion of atomic orbitals to HOMO and LUMO. I don't know how to do that. P= lease let me know how to calculate it.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY ~ ccl.net or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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

Subscribe/Unsubscribe:
=A0 =A0 =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
 =A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

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




--

With Best Regards

Dr. CH. Ramesh Kumar
Post Doctoral Research Fellow
Cyclotron Research Centre= ,
Pusan National University, Busan.=
Republi= c of Korea, 609735




--
-tamil-

=
--001a11c3f5bce11b0b05078feebc-- From owner-chemistry@ccl.net Tue Nov 11 07:34:01 2014 From: "Vincent Lee towenqiang.li#gmail.com" To: CCL Subject: CCL: download reg Message-Id: <-50735-141111030839-27701-pIsjdgg6jmppsZvL45Adcw%server.ccl.net> X-Original-From: Vincent Lee Content-Type: multipart/alternative; boundary=047d7b3a84c0049d16050790c923 Date: Tue, 11 Nov 2014 16:08:32 +0800 MIME-Version: 1.0 Sent to CCL by: Vincent Lee [towenqiang.li * gmail.com] --047d7b3a84c0049d16050790c923 Content-Type: text/plain; charset=UTF-8 Hello, shivakumar I'm the administrator of the shuaigroup.net. It seems the link you gave is for activation, but not for download the software. I have reset your account and make sure it works. If the account failed again, create an new account by an new email please. You need to login, fill out the form then click to Download Page.( http://www.shuaigroup.net./index.php/home-build-programs). PS: Microsoft's Internet Explorer is recommended Best wishes! Wenqiang Li. On Mon, Nov 10, 2014 at 10:14 PM, gajalakshmi gaja2004_15_-_yahoo.co.in < owner-chemistry=ccl.net> wrote: > Prof Shuai, > > After registering, I got the link as below. > > > http://www.shuaigroup.net/index.php?option=com_users&task=registration.activate&token=c4092e6be5de53facf8480fe0211a99b > > Unfortunatelly iam not able to download the Momap , so again I tried to > download, but webpage shows, ' warning your registration failed and error > > in code.' > > > with regards, > > D.Gajalakshmi shivakumar. > --047d7b3a84c0049d16050790c923 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello, shivakumar

I'm th= e administrator of the shuaigroup.net= . It seems the link you gave is for activation, but not for download the so= ftware.

I have reset your account and make sure it= works. If the account failed again, create an new account by an new email = please.

You need to login, fill out the form then = click to Download Page.(http://www.shuaigroup.net./index.php/home-build-programs<= /a>).




On Mon, Nov 10, 2014 at 10:14 PM, gajalakshmi gaja2004_15_-_yahoo.co.in <owner-chemistry=c= cl.net> wrote:
Prof Sh= uai,

=C2=A0After registering, I got the link as be= low.


Unfortunatelly iam n= ot able to download the Momap , so again I tried to download, but webpage s= hows, ' warning=C2=A0your registration failed and=C2=A0error

in code.'


with = regards,

D.Gajalakshmi shivakumar.
=

--047d7b3a84c0049d16050790c923-- From owner-chemistry@ccl.net Tue Nov 11 13:03:01 2014 From: "Cintia Suplicy cintiadevequi]|[gmail.com" To: CCL Subject: CCL: G09 installation Message-Id: <-50736-141111124132-5250-Xon7r69pDpi2ERfdZnr/yg^-^server.ccl.net> X-Original-From: "Cintia Suplicy" Date: Tue, 11 Nov 2014 12:41:31 -0500 Sent to CCL by: "Cintia Suplicy" [cintiadevequi-,-gmail.com] Hello, I am trying to install g09 from source using intel compiler. But I got stuck with the same error when I try to run the make file. A piece of the make.log with the error is below. Any help you be great. Cintia " ifort -fPIC -mkl -shared-intel -Bdynamic -i8 -r8 '-mcmodel=medium' -WB -w -ftz -fp-relaxed -shared-intel -fp-speculation=safe -openmp -parallel -O2 -unroll -shared -o libg09util.so\ -Xlinker --whole-archive util.a -Xlinker --no-whole-archive -L/opt/app/g09 -L/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64 -lifport -lifcoremt -liomp5 -lsvml -limf -lpthread -lm -lc gau-fsplit -e ml0 bsd/main.F ml0.F already exists, over-written make -f bsd/g09.make ml0.o make[1]: Entering directory `/opt/app/g09' gau-cpp -I/opt/app/g09 -DDEFMAXRES=25000 -DDEFMAXSEC=2500 -DI64 -DP64 -DPACK64 -DUSE_I2 -DGAUSS_PAR -DGAUSS_THPAR -D_OPENMP_ -D_OPENMP_MM_ -DDEFMAXSHL=250000 -DDEFMAXATM=250000 -D_EM64T_ -DNO_SBRK '-DX86_TYPE=S' -DDEFMAXNZ=250000 -DDEFNVDIM=257 -DR4ETIME -DDEFARCREC=1024 -DMERGE_LOOPS -D_I386_ -DLITTLE_END -DUSING_F2C -DSTUPID_ATLAS -DDEFMAXXCVAR=40 -DDEFMAXIOP=200 -DDEFMAXCOORDINFO=32 -DDEFMAXSUB=80 -DDEFMAXCHR=1024 -DDEFMOMEGA=5 -DDEFNOMEGA=6 -DDEFMAXXCNAME=25 -DDEFLMAX=13 -DDEFMINB1P=100000000 -DDEFXGN3MIN=1 -DDEFISEC=16 -DDEFJSEC=512 -DDEFKSEC=128 -DDEFN3MIN=10 -DDEFNBOMAXBAS=10000 -DDEFMAXHEV=2000 -DDEFCACHE=160 -DDEFMAXLECP=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEFMAXINFO=200 -DDEFMAXOP=384 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXREDTYPE=3 -DDEFMAXREDINDEX=4 -DDEFMAXOV=500 -DDEFMXDNXC=8 -DDEFMXTYXC=10 -DDEFICTDBG=0 -D_ALIGN_CORE_ -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP -DO_BKSPEF -DSETCDMP_OK -DDEFMXTS=2500 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=2500 -DDEFMXSLPAR=300 -DDEFMXSATYP=4 -DGCONJG=DCONJG -DGCMPLX=DCmplx -DGREAL=DREAL -DGIMAG=DIMAG -DEXT_LSEEK -DAPPEND_ACC ml0.F ml0.f ifort -fPIC -mkl -shared-intel -i8 -r8 '-mcmodel=medium' -WB -w -ftz -fp-relaxed -shared-intel -fp-speculation=safe -openmp -parallel -O2 -unroll -c ml0.f make[1]: Leaving directory `/opt/app/g09' ifort -fPIC -mkl -shared-intel -i8 -r8 '-mcmodel=medium' -WB -w -ftz -fp-relaxed -shared-intel -fp-speculation=safe -openmp -parallel -O2 -unroll -o g09 ml0.o -L/opt/app/g09 -L/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64 -lifport -lifcoremt -liomp5 -lsvml -limf -lpthread -lm -lc -lg09util ml0.o: In function `MAIN__': ml0.f:(.text+0x693): undefined reference to `linend_' ml0.f:(.text+0x915): undefined reference to `linend_' ml0.f:(.text+0xdb2): undefined reference to `linend_' ml0.f:(.text+0xe77): undefined reference to `linend_' ml0.f:(.text+0xeb1): undefined reference to `linend_' ml0.o:ml0.f:(.text+0xf15): more undefined references to `linend_' follow /opt/app/g09/libg09util.so: undefined reference to `rxzw_' /opt/app/g09/libg09util.so: undefined reference to `rotder_' /opt/app/g09/libg09util.so: undefined reference to `rotdr1_' /opt/app/g09/libg09util.so: undefined reference to `qpwp_' /opt/app/g09/libg09util.so: undefined reference to `lbit1_' /opt/app/g09/libg09util.so: undefined reference to `star8h_' /opt/app/g09/libg09util.so: undefined reference to `rwqx_' /opt/app/g09/libg09util.so: undefined reference to `star7f_' /opt/app/g09/libg09util.so: undefined reference to `labscf_' /opt/app/g09/libg09util.so: undefined reference to `rxzww_' /opt/app/g09/libg09util.so: undefined reference to `qpinit_' /opt/app/g09/libg09util.so: undefined reference to `strbnd_' /opt/app/g09/libg09util.so: undefined reference to `rvdw97_' /opt/app/g09/libg09util.so: undefined reference to `star1a_' /opt/app/g09/libg09util.so: undefined reference to `star3f_' /opt/app/g09/libg09util.so: undefined reference to `ldsyor_' /opt/app/g09/libg09util.so: undefined reference to `labspn_' /opt/app/g09/libg09util.so: undefined reference to `rotate_' /opt/app/g09/libg09util.so: undefined reference to `rotfit_' /opt/app/g09/libg09util.so: undefined reference to `linsp1_' /opt/app/g09/libg09util.so: undefined reference to `ldd3cn_' /opt/app/g09/libg09util.so: undefined reference to `star7a_' /opt/app/g09/libg09util.so: undefined reference to `ldsscd_' /opt/app/g09/libg09util.so: undefined reference to `limmix_' /opt/app/g09/libg09util.so: undefined reference to `quad3_' /opt/app/g09/libg09util.so: undefined reference to `getrec_' /opt/app/g09/libg09util.so: undefined reference to `star8e_' /opt/app/g09/libg09util.so: undefined reference to `states_' /opt/app/g09/libg09util.so: undefined reference to `rot2v_' /opt/app/g09/libg09util.so: undefined reference to `strpr2_' /opt/app/g09/libg09util.so: undefined reference to `linint_' /opt/app/g09/libg09util.so: undefined reference to `strcab_' /opt/app/g09/libg09util.so: undefined reference to `rxdw_' /opt/app/g09/libg09util.so: undefined reference to `lin4th_' /opt/app/g09/libg09util.so: undefined reference to `lcrflg_' /opt/app/g09/libg09util.so: undefined reference to `qiter_' /opt/app/g09/libg09util.so: undefined reference to `linest_' /opt/app/g09/libg09util.so: undefined reference to `stor2y_' /opt/app/g09/libg09util.so: undefined reference to `star8b_' /opt/app/g09/libg09util.so: undefined reference to `qisqdg_' /opt/app/g09/libg09util.so: undefined reference to `rotf_' /opt/app/g09/libg09util.so: undefined reference to `stoub_' /opt/app/g09/libg09util.so: undefined reference to `star6d_' /opt/app/g09/libg09util.so: undefined reference to `lewis2_' /opt/app/g09/libg09util.so: undefined reference to `laynam_' /opt/app/g09/libg09util.so: undefined reference to `qparse_' /opt/app/g09/libg09util.so: undefined reference to `rwmnmx_' /opt/app/g09/libg09util.so: undefined reference to `labint_' /opt/app/g09/libg09util.so: undefined reference to `star6i_' /opt/app/g09/libg09util.so: undefined reference to `rwfged_' /opt/app/g09/libg09util.so: undefined reference to `qdiswa_' /opt/app/g09/libg09util.so: undefined reference to `lmove_' /opt/app/g09/libg09util.so: undefined reference to `leq1in_' /opt/app/g09/libg09util.so: undefined reference to `qrepsi_' /opt/app/g09/libg09util.so: undefined reference to `qpdp_' /opt/app/g09/libg09util.so: undefined reference to `rvdwmk_' /opt/app/g09/libg09util.so: undefined reference to `rootn_' /opt/app/g09/libg09util.so: undefined reference to `listnn_' /opt/app/g09/libg09util.so: undefined reference to `ldhsic_' /opt/app/g09/libg09util.so: undefined reference to `rxnww_' /opt/app/g09/libg09util.so: undefined reference to `laldfit_' /opt/app/g09/libg09util.so: undefined reference to `rotr2i_' /opt/app/g09/libg09util.so: undefined reference to `qidq_' /opt/app/g09/libg09util.so: undefined reference to `qidiag_' /opt/app/g09/libg09util.so: undefined reference to `lclear_' /opt/app/g09/libg09util.so: undefined reference to `rsymvc_' /opt/app/g09/libg09util.so: undefined reference to `rxcww_' /opt/app/g09/libg09util.so: undefined reference to `rotmat_' /opt/app/g09/libg09util.so: undefined reference to `rngchk_' /opt/app/g09/libg09util.so: undefined reference to `leq1sr_' /opt/app/g09/libg09util.so: undefined reference to `qpword_' /opt/app/g09/libg09util.so: undefined reference to `roto2m_' /opt/app/g09/libg09util.so: undefined reference to `qpskbl_' /opt/app/g09/libg09util.so: undefined reference to `star3c_' /opt/app/g09/libg09util.so: undefined reference to `lenfdp_' /opt/app/g09/libg09util.so: undefined reference to `ldcnvp_' /opt/app/g09/libg09util.so: undefined reference to `qcent_' /opt/app/g09/libg09util.so: undefined reference to `star5h_' /opt/app/g09/libg09util.so: undefined reference to `storr2_' /opt/app/g09/libg09util.so: undefined reference to `stllsp_' /opt/app/g09/libg09util.so: undefined reference to `linsym_' /opt/app/g09/libg09util.so: undefined reference to `strhp1_' /opt/app/g09/libg09util.so: undefined reference to `lijmap_' /opt/app/g09/libg09util.so: undefined reference to `quad1_' /opt/app/g09/libg09util.so: undefined reference to `ldc6ab_' /opt/app/g09/libg09util.so: undefined reference to `ldorb_' /opt/app/g09/libg09util.so: undefined reference to `qmnuc_' /opt/app/g09/libg09util.so: undefined reference to `lbend_' /opt/app/g09/libg09util.so: undefined reference to `star8c_' /opt/app/g09/libg09util.so: undefined reference to `laxpcm_' /opt/app/g09/libg09util.so: undefined reference to `star5c_' /opt/app/g09/libg09util.so: undefined reference to `lenuvn_' /opt/app/g09/libg09util.so: undefined reference to `steqcc_' /opt/app/g09/libg09util.so: undefined reference to `rxaw_' /opt/app/g09/libg09util.so: undefined reference to `rotff1_' /opt/app/g09/libg09util.so: undefined reference to `quad6_' /opt/app/g09/libg09util.so: undefined reference to `libas_' /opt/app/g09/libg09util.so: undefined reference to `quairc_' /opt/app/g09/libg09util.so: undefined reference to `star1o_' /opt/app/g09/libg09util.so: undefined reference to `rxnw_' /opt/app/g09/libg09util.so: undefined reference to `star6f_' /opt/app/g09/libg09util.so: undefined reference to `strpp1_' /opt/app/g09/libg09util.so: undefined reference to `roainv_' /opt/app/g09/libg09util.so: undefined reference to `rotddq_' /opt/app/g09/libg09util.so: undefined reference to `lenlin_' /opt/app/g09/libg09util.so: undefined reference to `strpr1_' /opt/app/g09/libg09util.so: undefined reference to `star7i_' /opt/app/g09/libg09util.so: undefined reference to `steqhc_' /opt/app/g09/libg09util.so: undefined reference to `runext_' /opt/app/g09/libg09util.so: undefined reference to `quad3a_' /opt/app/g09/libg09util.so: undefined reference to `star6c_' /opt/app/g09/libg09util.so: undefined reference to `lcxfnc_' /opt/app/g09/libg09util.so: undefined reference to `lcount_' /opt/app/g09/libg09util.so: undefined reference to `star5b_' /opt/app/g09/libg09util.so: undefined reference to `rotamy_' /opt/app/g09/libg09util.so: undefined reference to `strout_' /opt/app/g09/libg09util.so: undefined reference to `lineq1_' /opt/app/g09/libg09util.so: undefined reference to `star8j_' /opt/app/g09/libg09util.so: undefined reference to `labxyz_' /opt/app/g09/libg09util.so: undefined reference to `opndir_' /opt/app/g09/libg09util.so: undefined reference to `star7d_' /opt/app/g09/libg09util.so: undefined reference to `clsdir_' /opt/app/g09/libg09util.so: undefined reference to `qiax_' /opt/app/g09/libg09util.so: undefined reference to `rootmt_' /opt/app/g09/libg09util.so: undefined reference to `rotcor_' /opt/app/g09/libg09util.so: undefined reference to `rotspd_' /opt/app/g09/libg09util.so: undefined reference to `star5d_' /opt/app/g09/libg09util.so: undefined reference to `ldsscl_' /opt/app/g09/libg09util.so: undefined reference to `rsshl_' /opt/app/g09/libg09util.so: undefined reference to `strinl_' /opt/app/g09/libg09util.so: undefined reference to `star1d_' /opt/app/g09/libg09util.so: undefined reference to `star7g_' /opt/app/g09/libg09util.so: undefined reference to `linmol_' /opt/app/g09/libg09util.so: undefined reference to `qpaint_' /opt/app/g09/libg09util.so: undefined reference to `lappar_' /opt/app/g09/libg09util.so: undefined reference to `star5g_' /opt/app/g09/libg09util.so: undefined reference to `rotsav_' /opt/app/g09/libg09util.so: undefined reference to `lcmlxf_' /opt/app/g09/libg09util.so: undefined reference to `rootm1_' /opt/app/g09/libg09util.so: undefined reference to `lindev_' /opt/app/g09/libg09util.so: undefined reference to `star6a_' /opt/app/g09/libg09util.so: undefined reference to `ldcnvr_' /opt/app/g09/libg09util.so: undefined reference to `qmdrch_' /opt/app/g09/libg09util.so: undefined reference to `star6b_' /opt/app/g09/libg09util.so: undefined reference to `strin_' /opt/app/g09/libg09util.so: undefined reference to `streq_' /opt/app/g09/libg09util.so: undefined reference to `lenric_' /opt/app/g09/libg09util.so: undefined reference to `ldorbs_' /opt/app/g09/libg09util.so: undefined reference to `rxaww_' /opt/app/g09/libg09util.so: undefined reference to `labrep_' /opt/app/g09/libg09util.so: undefined reference to `qmdqt_' /opt/app/g09/libg09util.so: undefined reference to `stooe_' /opt/app/g09/libg09util.so: undefined reference to `sto2y_' /opt/app/g09/libg09util.so: undefined reference to `star6g_' /opt/app/g09/libg09util.so: undefined reference to `linela_' /opt/app/g09/libg09util.so: undefined reference to `lmmnnn_' /opt/app/g09/libg09util.so: undefined reference to `star3e_' /opt/app/g09/libg09util.so: undefined reference to `qmdupd_' /opt/app/g09/libg09util.so: undefined reference to `latsum_' /opt/app/g09/libg09util.so: undefined reference to `quad4_' /opt/app/g09/libg09util.so: undefined reference to `rspack_' /opt/app/g09/libg09util.so: undefined reference to `rsetop_' /opt/app/g09/libg09util.so: undefined reference to `rota11_' /opt/app/g09/libg09util.so: undefined reference to `strtvb_' /opt/app/g09/libg09util.so: undefined reference to `synarc_' /opt/app/g09/libg09util.so: undefined reference to `stor2x_' /opt/app/g09/libg09util.so: undefined reference to `star5a_' /opt/app/g09/libg09util.so: undefined reference to `star1e_' /opt/app/g09/libg09util.so: undefined reference to `rtors_' /opt/app/g09/libg09util.so: undefined reference to `rzss3_' /opt/app/g09/libg09util.so: undefined reference to `roten_' /opt/app/g09/libg09util.so: undefined reference to `lbit_' /opt/app/g09/libg09util.so: undefined reference to `lineq2_' /opt/app/g09/libg09util.so: undefined reference to `qperro_' /opt/app/g09/libg09util.so: undefined reference to `rot3sq_' /opt/app/g09/libg09util.so: undefined reference to `linser_' /opt/app/g09/libg09util.so: undefined reference to `qmatom_' /opt/app/g09/libg09util.so: undefined reference to `ldijsv_' /opt/app/g09/libg09util.so: undefined reference to `str_' /opt/app/g09/libg09util.so: undefined reference to `qu2rot_' /opt/app/g09/libg09util.so: undefined reference to `star5j_' /opt/app/g09/libg09util.so: undefined reference to `qcomp_' /opt/app/g09/libg09util.so: undefined reference to `rotxyz_' /opt/app/g09/libg09util.so: undefined reference to `qiinit_' /opt/app/g09/libg09util.so: undefined reference to `ldenvs_' /opt/app/g09/libg09util.so: undefined reference to `star3a_' /opt/app/g09/libg09util.so: undefined reference to `star1b_' /opt/app/g09/libg09util.so: undefined reference to `rvdwid_' /opt/app/g09/libg09util.so: undefined reference to `starut_' /opt/app/g09/libg09util.so: undefined reference to `liacnt_' /opt/app/g09/libg09util.so: undefined reference to `qrtstr_' /opt/app/g09/libg09util.so: undefined reference to `rotl2x_' /opt/app/g09/libg09util.so: undefined reference to `qpqstr_' /opt/app/g09/libg09util.so: undefined reference to `lenlp2_' /opt/app/g09/libg09util.so: undefined reference to `star5e_' /opt/app/g09/libg09util.so: undefined reference to `storbk_' /opt/app/g09/libg09util.so: undefined reference to `strpp3_' /opt/app/g09/libg09util.so: undefined reference to `lanref_' /opt/app/g09/libg09util.so: undefined reference to `stl2ln_' /opt/app/g09/libg09util.so: undefined reference to `lenstr_' /opt/app/g09/libg09util.so: undefined reference to `qeq_' /opt/app/g09/libg09util.so: undefined reference to `strpt1_' /opt/app/g09/libg09util.so: undefined reference to `qmlinc_' /opt/app/g09/libg09util.so: undefined reference to `star8g_' /opt/app/g09/libg09util.so: undefined reference to `rsview_' /opt/app/g09/libg09util.so: undefined reference to `strpt3_' /opt/app/g09/libg09util.so: undefined reference to `quad5_' /opt/app/g09/libg09util.so: undefined reference to `stouw_' /opt/app/g09/libg09util.so: undefined reference to `storr1_' /opt/app/g09/libg09util.so: undefined reference to `qisq_' /opt/app/g09/libg09util.so: undefined reference to `star7b_' /opt/app/g09/libg09util.so: undefined reference to `star1c_' /opt/app/g09/libg09util.so: undefined reference to `lepsi_' /opt/app/g09/libg09util.so: undefined reference to `quad2_' /opt/app/g09/libg09util.so: undefined reference to `star6j_' /opt/app/g09/libg09util.so: undefined reference to `rxcw_' /opt/app/g09/libg09util.so: undefined reference to `land_' /opt/app/g09/libg09util.so: undefined reference to `stbits_' /opt/app/g09/libg09util.so: undefined reference to `star5f_' /opt/app/g09/libg09util.so: undefined reference to `ldc4y0_' /opt/app/g09/libg09util.so: undefined reference to `lindal_' /opt/app/g09/libg09util.so: undefined reference to `lendts_' /opt/app/g09/libg09util.so: undefined reference to `strshl_' /opt/app/g09/libg09util.so: undefined reference to `star1f_' /opt/app/g09/libg09util.so: undefined reference to `star7e_' /opt/app/g09/libg09util.so: undefined reference to `linsp2_' /opt/app/g09/libg09util.so: undefined reference to `qcbfgs_' /opt/app/g09/libg09util.so: undefined reference to `star8a_' /opt/app/g09/libg09util.so: undefined reference to `rvdwb_' /opt/app/g09/libg09util.so: undefined reference to `star5i_' /opt/app/g09/libg09util.so: undefined reference to `ldanga_' /opt/app/g09/libg09util.so: undefined reference to `rotref_' /opt/app/g09/libg09util.so: undefined reference to `star7h_' /opt/app/g09/libg09util.so: undefined reference to `ruscf_' /opt/app/g09/libg09util.so: undefined reference to `rotblv_' /opt/app/g09/libg09util.so: undefined reference to `star8f_' /opt/app/g09/libg09util.so: undefined reference to `sto_' /opt/app/g09/libg09util.so: undefined reference to `rotfn_' /opt/app/g09/libg09util.so: undefined reference to `lepsii_' /opt/app/g09/libg09util.so: undefined reference to `rtobo_' /opt/app/g09/libg09util.so: undefined reference to `qqradn_' /opt/app/g09/libg09util.so: undefined reference to `statgn_' /opt/app/g09/libg09util.so: undefined reference to `linang_' /opt/app/g09/libg09util.so: undefined reference to `statsz_' /opt/app/g09/libg09util.so: undefined reference to `rwmol_' /opt/app/g09/libg09util.so: undefined reference to `rtspd2_' /opt/app/g09/libg09util.so: undefined reference to `ldindm_' /opt/app/g09/libg09util.so: undefined reference to `star7c_' /opt/app/g09/libg09util.so: undefined reference to `limnp_' /opt/app/g09/libg09util.so: undefined reference to `lene2_' /opt/app/g09/libg09util.so: undefined reference to `storex_' /opt/app/g09/libg09util.so: undefined reference to `streqc_' /opt/app/g09/libg09util.so: undefined reference to `st2int_' /opt/app/g09/libg09util.so: undefined reference to `ldmpfc_' /opt/app/g09/libg09util.so: undefined reference to `linear_' /opt/app/g09/libg09util.so: undefined reference to `sturmc_' /opt/app/g09/libg09util.so: undefined reference to `storr3_' /opt/app/g09/libg09util.so: undefined reference to `statr1_' /opt/app/g09/libg09util.so: undefined reference to `rotn_' /opt/app/g09/libg09util.so: undefined reference to `star3d_' /opt/app/g09/libg09util.so: undefined reference to `unsyna_' /opt/app/g09/libg09util.so: undefined reference to `quad0_' /opt/app/g09/libg09util.so: undefined reference to `qdis_' /opt/app/g09/libg09util.so: undefined reference to `rotmo_' /opt/app/g09/libg09util.so: undefined reference to `rsetcl_' /opt/app/g09/libg09util.so: undefined reference to `ldseqv_' /opt/app/g09/libg09util.so: undefined reference to `qitlen_' /opt/app/g09/libg09util.so: undefined reference to `rowsav_' /opt/app/g09/libg09util.so: undefined reference to `star7j_' /opt/app/g09/libg09util.so: undefined reference to `ldr0ab_' /opt/app/g09/libg09util.so: undefined reference to `lewisd_' /opt/app/g09/libg09util.so: undefined reference to `layatm_' /opt/app/g09/libg09util.so: undefined reference to `star3b_' /opt/app/g09/libg09util.so: undefined reference to `rotirc_' /opt/app/g09/libg09util.so: undefined reference to `rsurf0_' /opt/app/g09/libg09util.so: undefined reference to `star8d_' /opt/app/g09/libg09util.so: undefined reference to `qgauss_' /opt/app/g09/libg09util.so: undefined reference to `rtspd1_' /opt/app/g09/libg09util.so: undefined reference to `rstoic_' /opt/app/g09/libg09util.so: undefined reference to `rootls_' /opt/app/g09/libg09util.so: undefined reference to `lidxtm_' /opt/app/g09/libg09util.so: undefined reference to `qigues_' /opt/app/g09/libg09util.so: undefined reference to `rwlabl_' /opt/app/g09/libg09util.so: undefined reference to `qrepvi_' /opt/app/g09/libg09util.so: undefined reference to `strpp2_' /opt/app/g09/libg09util.so: undefined reference to `rwcon_' /opt/app/g09/libg09util.so: undefined reference to `star8i_' /opt/app/g09/libg09util.so: undefined reference to `qidqdg_' /opt/app/g09/libg09util.so: undefined reference to `rotf1_' /opt/app/g09/libg09util.so: undefined reference to `strpt2_' /opt/app/g09/libg09util.so: undefined reference to `rotchg_' /opt/app/g09/libg09util.so: undefined reference to `star6h_' /opt/app/g09/libg09util.so: undefined reference to `opnarc_' /opt/app/g09/libg09util.so: undefined reference to `llgrid_' /opt/app/g09/libg09util.so: undefined reference to `stocst_' /opt/app/g09/libg09util.so: undefined reference to `rotsq_' /opt/app/g09/libg09util.so: undefined reference to `strpr3_' /opt/app/g09/libg09util.so: undefined reference to `rotamn_' /opt/app/g09/libg09util.so: undefined reference to `steptt_' /opt/app/g09/libg09util.so: undefined reference to `stoich_' /opt/app/g09/libg09util.so: undefined reference to `rotsq3_' /opt/app/g09/libg09util.so: undefined reference to `star6e_' /opt/app/g09/libg09util.so: undefined reference to `ldatan_' make: *** [g09] Error 1 if ( -e flc ) then endif chmod -R o-rwx allxc.inc amber.prm amber98.prm basis blas-generic.F bsd c8609.F cachesize chkchk.F commonb.inc commonb2.inc commonlab.inc commonlp2.inc commonmol.inc commonmol2.inc commonz.inc copychk.F cphfutil.F crdparams.inc cubegen.F cubman.F demofc.F dftba.prm dftbpar.prm dinautil.F doc dreiding.prm dummy-narch.F dummy.F ertgen.inc fffcom.inc fhello.F filecom.inc formchk.F freqchk.F freqmem.F gau-cpp gau-fsplit gau-hname gau-machine gau-unlimit gauopt.F gauoptl.F gautraj.F gdrgen.F ghelp.F ham506.F intelremotemonfifo.0 l1.F l1002.F l1003.F l101.F l1014.F l102.F l103.F l105.F l106.F l107.F l108.F l109.F l110.F l1101.F l1102.F l111.F l1110.F l1111.F l1112.F l112.F l113.F l114.F l115.F l116.F l117.F l118.F l120.F l121.F l122.F l123.F l124.F l202.F l301.F l302.F l303.F l308.F l310.F l311.F l314.F l316.F l318.F l319.F l320.F l401.F l402.F l405.F l502.F l503.F l506.F l508.F l510.F l601.F l602.F l604.F l607.F l608.F l609.F l610.F l612.F l701.F l702.F l703.F l716.F l717.F l718.F l801.F l802.F l804.F l811.F l901.F l902.F l903.F l904.F l905.F l906.F l908.F l913.F l914.F l915.F l916.F l918.F l923.F l9999.F lapack-generic.F libg09util.so make.log mdutil.c ml0.F ml0.f ml0.o mm.F mm2.prm nehalem.flag newzmat.F ntran.inc oplsaa.prm osutil.F prparm.inc putil.F qppar.inc qpstat.inc rdmat.F repall.inc rwfdump.F separ.inc set-mflags tests trajgen.F uff.prm unfchk.F util.a utilam.F utilnz.F wrappers.F wrmat.F xcind.inc " From owner-chemistry@ccl.net Tue Nov 11 21:02:01 2014 From: "Adam Tenderholt atenderholt-$-gmail.com" To: CCL Subject: CCL:G: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50737-141111210055-545-5UfS8OGDz212o8si79JLbA%%server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=001a11c1223ad4b4c105079fc391 Date: Tue, 11 Nov 2014 18:00:30 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt]![gmail.com] --001a11c1223ad4b4c105079fc391 Content-Type: text/plain; charset=UTF-8 Hi Tamil, I initially wrote QMForge (http://qmforge.sourceforge.net) for basically this reason, although I was interested in groups of atomic orbitals (e.g. Mo d or S p). QMForge allows you to specify "fragments" that correspond to individual or groups of atomic orbitals. Presumably you're not interested in every single atomic orbital, but a rather a subset of atoms. Best regards, Adam On Mon, Nov 10, 2014 at 11:06 PM, Tamilmani Selvaraj stamilmani89 : gmail.com wrote: > Thanks all for your suggestions. Already i tried with GaussSum software. > It gives only the energy of HOMO and LUMO levels. But I would like to > calculate the percentage contribution of each atomic orbital of individual > atoms for a given compound. > > On Fri, Nov 7, 2014 at 8:35 PM, Ramesh Kumar rameshchitumalla*o*gmail.com > wrote: > >> You can do it with GaussSum software (freeware), after performing a >> single point calculation in G09. >> Use POP=full density=all keywords in Gaussian. >> >> Follow the below link for more info, >> http://gausssum.sourceforge.net/DocBook/ch06s02.html >> >> On Fri, Nov 7, 2014 at 2:24 PM, Tamilmani Selvaraj stamilmani89]=[ >> gmail.com wrote: >> >>> >>> Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] >>> IIT Madras, Chennai >>> >>> >>> Hello, >>> This is Tamil from IIT madras, Chennai. Currently I am working in >>> transition metal complexes. I am using G09. I need to calculate percentage >>> contribution of atomic orbitals to HOMO and LUMO. I don't know how to do >>> that. Please let me know how to calculate it.>>> E-mail to subscribers: CHEMISTRY ~ ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use>>> >>> >>> >> >> >> -- >> >> *With Best Regards* >> >> *Dr. CH. Ramesh Kumar* >> Post Doctoral Research Fellow >> Cyclotron Research Centre, >> Pusan National University, Busan. >> Republic of Korea, 609735 >> >> > > > -- > *-*tamil*-* > > > --001a11c1223ad4b4c105079fc391 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Tamil,

I initially wrote QMForge (http://qmforge.sourceforge.net= ) for basically this reason, although I was interested in groups of atomic = orbitals (e.g. Mo d or S p). QMForge allows you to specify "fragments&= quot; that correspond to individual or groups of atomic orbitals. Presumabl= y you're not interested in every single atomic orbital, but a rather a = subset of atoms.

Best regards,

Adam


On Mon, Nov 10, 2014 at 11:06 PM, Tamilmani Selvaraj st= amilmani89 : gmail.com &= lt;owner-chemi= stry.%%.ccl.net> wrote:
Thanks all for your suggestions. Already i tried with GaussSum s= oftware. It gives only the energy of HOMO and LUMO levels. But I would like= to calculate the percentage contribution of each atomic orbital of individ= ual atoms for a given compound.=C2=A0

On Fri, Nov 7, 2014 at 8:35 PM, Ramesh Kumar rameshchit= umalla*o*gmail.com <owner-chemistry%ccl.net> wrote:
You can do it with GaussSum softwa= re (freeware), after performing a single point calculation in G09.
Use POP=3Dfull density=3Dall keywords in Gaussian.

=
Follow the below link for more info,
http:= //gausssum.sourceforge.net/DocBook/ch06s02.html

On Fri, Nov 7, 2014 at 2:= 24 PM, Tamilmani Selvaraj stamilmani89]=3D[gmail.com <owner-chemistry ~ ccl.net> wrote:

Sent to CCL by: "Tamilmani=C2=A0 =C2=A0Selvaraj" [stamilmani89[*]= gmail.com]
IIT Madras, Chennai


Hello,
This is Tamil from IIT madras, Chennai. Currently I am working in transitio= n metal complexes. I am using G09. I need to calculate percentage contribut= ion of atomic orbitals to HOMO and LUMO. I don't know how to do that. P= lease let me know how to calculate it.



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

E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use
=C2=A0 =C2=A0 =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/





--

With Best Rega= rds

= Dr. CH. Ramesh KumarPost Doctoral Re= search Fellow
Cyclotron Research Centre,
Pu= san National University, Busan.
Republic of Korea, 609735





--
-t<= /font>amil-



--001a11c1223ad4b4c105079fc391--