From owner-chemistry@ccl.net Wed Jul 13 01:20:01 2011 From: "Nichodemus Mariaarockiam mnichodemus()yahoo.com" To: CCL Subject: CCL:G: aim 2000 and wfn,wfx files -reg Message-Id: <-45071-110713011720-26452-Eukia90UMSS9johhVk2CcA%server.ccl.net> X-Original-From: "Nichodemus Mariaarockiam" Date: Wed, 13 Jul 2011 01:17:18 -0400 Sent to CCL by: "Nichodemus Mariaarockiam" [mnichodemus+/-yahoo.com] Hi researchers, i just want to use AIM 2000.while using the keyword output=wfn in G03,link become broken and i dont get the proper wfn files. then,i convert the .chk files into .fchk files and fed into aim which also not works.even i open the converted wfn files, the dialouge shows "not a compatible traditional aim file".what is the proper way of generating and using wfn files in AIM2000.Thanks in advance. Nichodemus.M From owner-chemistry@ccl.net Wed Jul 13 05:34:00 2011 From: "Antonio Chana achana*iqfr.csic.es" To: CCL Subject: CCL:G: aim 2000 and wfn,wfx files -reg Message-Id: <-45072-110713053105-3256-6zhaOP6jbg/PL3KtBdsqUg*o*server.ccl.net> X-Original-From: Antonio Chana Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 13 Jul 2011 11:30:59 +0200 MIME-Version: 1.0 Sent to CCL by: Antonio Chana [achana%iqfr.csic.es] Hi Nichodemus, Make sure you put the .wfn file name at the end of the gaussian input, leaving a blank line between the end of your input and the file name. Besides I always use out=wfn instead of output and it usually works in providing a wfn file suitable for AIM2000. Regards, Antonio El 13/07/2011 7:17, Nichodemus Mariaarockiam mnichodemus()yahoo.com escribió: > Sent to CCL by: "Nichodemus Mariaarockiam" [mnichodemus+/-yahoo.com] > Hi researchers, i just want to use AIM 2000.while using the keyword output=wfn in G03,link become broken and i dont get the proper wfn files. > then,i convert the .chk files into .fchk files and fed into aim which also not works.even i open the converted wfn files, the dialouge shows "not a compatible traditional aim file".what is the proper way of generating and using wfn files in AIM2000.Thanks in advance. > Nichodemus.M> > > -- Antonio Chana, Ph.D. Investigador contratado Departamento de Estructura, Energía y Reactividad Química INSTITUTO DE QUIMICA-FISICA "ROCASOLANO" Consejo Superior de Investigaciones Científicas Serrano 119 , E-28006 Madrid (Spain) Telf.: +34 91 5619400 Ext 1213 Fax.: +34 91 5642431 From owner-chemistry@ccl.net Wed Jul 13 08:52:01 2011 From: "=?ISO-8859-2?Q?Ol=E1h_Julianna?= olahjulcsi*freemail.hu" To: CCL Subject: CCL:G: B3lYP* in gaussian 09 Message-Id: <-45073-110713084746-18864-2iWKLJTaer0/ttUZ/L/dVw%x%server.ccl.net> X-Original-From: =?ISO-8859-2?Q?Ol=E1h_Julianna?= Content-Type: MULTIPART/alternative; BOUNDARY="3377278254-1804289383-1310561234=:10702" Date: Wed, 13 Jul 2011 14:47:14 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-2?Q?Ol=E1h_Julianna?= [olahjulcsi---freemail.hu] --3377278254-1804289383-1310561234=:10702 Content-Type: TEXT/plain; CHARSET=ISO-8859-2 Dear All, I am wondering about how to define the b3lyp* functional proposed by Reiher et al (theor chim acc, (2001) 107:48) in gaussian 09, because the notations in the paper and on the gaussian webpage are slightly different.On the gaussian home page it is stated that the standard b3lyp functional could be defined as a user defined functional as: #P BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000).Therefore I am thinking of using the following option:#P BLYP IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000)Does anyone know if this would define indeed the b3lyp* function?I would appreciate any help.Best wishes,Julianna Olah --3377278254-1804289383-1310561234=:10702 Content-Type: TEXT/html; CHARSET=ISO-8859-2
Dear All,
 
I am wondering about how to define the b3lyp*  functional proposed by Reiher et al (theor chim acc, (2001) 107:48) in gaussian 09, because the notations in the paper and on the gaussian webpage are slightly different.
On the gaussian home page it is stated that the standard b3lyp functional could be defined as a user defined functional as:
 
	#P BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000)

.
Therefore I am thinking of using the following option:
#P BLYP IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000)

Does anyone know if this would define indeed the b3lyp* function?

I would appreciate any help.

Best wishes,
Julianna Olah
--3377278254-1804289383-1310561234=:10702-- From owner-chemistry@ccl.net Wed Jul 13 09:27:00 2011 From: "abhinav B Tathe goldenabhi(-)gmail.com" To: CCL Subject: CCL:G: how to predict fluorescence spectra Message-Id: <-45074-110713085622-22509-SlKByiMc6leJoLdjapfFEQ!A!server.ccl.net> X-Original-From: "abhinav B Tathe" Date: Wed, 13 Jul 2011 08:56:17 -0400 Sent to CCL by: "abhinav B Tathe" [goldenabhi#,#gmail.com] Dear CCLrs , please advice on how to predict fluorescence spectra in Gaussian 03, can we visuallize it with Gauss View or need some other softwre. thanks in advance From owner-chemistry@ccl.net Wed Jul 13 10:56:00 2011 From: "Saman Mandegar mandegar_saman ~ yahoo.com" To: CCL Subject: CCL:G: G09: Vibrationally-resolved electronic spectra in GAUSSIAN 09 Message-Id: <-45075-110713105510-24049-KCVdPvWNKxrzHwq8SOACIw%%server.ccl.net> X-Original-From: "Saman Mandegar" Date: Wed, 13 Jul 2011 10:55:07 -0400 Sent to CCL by: "Saman Mandegar" [mandegar_saman###yahoo.com] Deal All, I am trying to duplicate the vibonic spectra of S1 S0 absorption spectrum of Anisole published in Gaussian white paper on "Vibrationally-resolved electronic spectra in GAUSSIAN 09" using prepared input for G09. My route section is as: %Chk=s0.chk #P Geom=AllCheck Frequency=(ReadFC,FC,SaveNM,ReadFCHT) NoSymm PRTMAT=12 NORELI00 SPECMIN=37900 SPECMAX=42000 SPECHWHM=1. SPECRES=1. s1.chk Strangely, the job was terminated normally but without any output spectrum! The output is as following. Any help is greatly appreciated. Saman %Chk=s0.chk ------------------------------------------------------------- #P Geom=AllCheck Frequency=(ReadFC,FC,SaveNM,ReadFCHT) NoSymm ------------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,15=1,40=1/2; 7/8=1,25=11,30=1,71=10,72=1,92=1/16; 99/5=2,8=110000/99; Leave Link 1 at Thu Jun 16 20:48:27 2011, MaxMem= 0 cpu: 0.1 (Enter /usr/local/gaussian/g09/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: s0.chk Charge = 0 Multiplicity = 1 C,0,-1.7284867274,-0.9500245326,-0.5947841006 C,0,-2.3150181459,0.0820414483,0.1430352655 C,0,-1.4977888386,1.0266848135,0.75348508 C,0,-0.1068595498,0.9551823129,0.6389876534 C,0,0.469980414,-0.0804400811,-0.1011266441 C,0,-0.3486405638,-1.034171314,-0.7190614437 H,0,-2.3512501267,-1.6939196725,-1.0793244894 H,0,-3.3924916239,0.1489512612,0.2349975083 H,0,-1.9378299303,1.8343699761,1.3280665671 H,0,0.5061012793,1.7013832706,1.1266004922 H,0,0.1183573412,-1.8286632952,-1.2887068074 O,0,1.8141174297,-0.2500076665,-0.2758225355 C,0,2.6992414267,0.7071771345,0.2878788025 H,0,3.6999325124,0.400625029,-0.012337292 H,0,2.4956073599,1.714311374,-0.0916191202 H,0,2.6385117432,0.7134699417,1.3820960639 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 IAtWgt= 1 16 12 1 1 1 AtmWgt= 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 AtZEff= -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.2 (Enter /usr/local/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728487 -0.950025 -0.594784 2 6 0 -2.315018 0.082041 0.143035 3 6 0 -1.497789 1.026685 0.753485 4 6 0 -0.106860 0.955182 0.638988 5 6 0 0.469980 -0.080440 -0.101127 6 6 0 -0.348641 -1.034171 -0.719061 7 1 0 -2.351250 -1.693920 -1.079324 8 1 0 -3.392492 0.148951 0.234998 9 1 0 -1.937830 1.834370 1.328067 10 1 0 0.506101 1.701383 1.126600 11 1 0 0.118357 -1.828663 -1.288707 12 8 0 1.814117 -0.250008 -0.275823 13 6 0 2.699241 0.707177 0.287879 14 1 0 3.699933 0.400625 -0.012337 15 1 0 2.495607 1.714311 -0.091619 16 1 0 2.638512 0.713470 1.382096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397697 0.000000 3 C 2.403837 1.390275 0.000000 4 C 2.789566 2.425759 1.397464 0.000000 5 C 2.415188 2.800399 2.414167 1.397508 0.000000 6 C 1.387985 2.419872 2.781378 2.420802 1.400567 7 H 1.084432 2.156273 3.389583 3.873968 3.394043 8 H 2.159907 1.083459 2.151545 3.407139 3.883850 9 H 3.390285 2.148773 1.084498 2.144820 3.392144 10 H 3.871242 3.398291 2.147093 1.081805 2.164143 11 H 2.159715 3.409105 3.864646 3.393601 2.142492 12 O 3.625163 4.163587 3.695692 2.445304 1.366007 13 C 4.809385 5.055153 4.234848 2.838835 2.396095 14 H 5.624165 6.025385 5.291006 3.901721 3.266787 15 H 5.019445 5.085419 4.139353 2.807650 2.706361 16 H 5.074046 5.145040 4.195502 2.854417 2.744589 6 7 8 9 10 6 C 0.000000 7 H 2.139042 0.000000 8 H 3.402211 2.491546 0.000000 9 H 3.865849 4.291302 2.480217 0.000000 10 H 3.408858 4.955668 4.289992 2.455824 0.000000 11 H 1.083421 2.482128 4.307980 4.949063 4.294797 12 O 2.342839 4.481159 5.246797 4.581943 2.735987 13 C 3.651823 5.756907 6.117485 4.884157 2.549856 14 H 4.353050 6.491717 7.101197 5.969646 3.631764 15 H 4.004696 6.006965 6.101372 4.656746 2.332887 16 H 4.048727 6.062330 6.165024 4.711925 2.363985 11 12 13 14 15 11 H 0.000000 12 O 2.528575 0.000000 13 C 3.946780 1.420354 0.000000 14 H 4.407553 2.012224 1.088801 0.000000 15 H 4.431366 2.087321 1.095356 1.783944 0.000000 16 H 4.466185 2.087249 1.095919 1.780149 1.787160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0543062 1.5598761 1.2011893 Leave Link 202 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.0 (Enter /usr/local/gaussian/g09/l716.exe) Electric field and nuclear coordinate derivatives read from checkpoint file. Dipole = 2.50805854D-01 4.19671496D-01 2.49799877D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061427 -0.000026797 -0.000153241 2 6 0.000076417 0.000388904 -0.000071730 3 6 -0.000144863 -0.000078642 -0.000105921 4 6 0.000097827 0.000024067 0.000074763 5 6 0.000024859 -0.000232654 0.000337713 6 6 -0.000235236 -0.000150202 0.000051080 7 1 -0.000078344 0.000021708 0.000082399 8 1 -0.000014437 -0.000230451 0.000042694 9 1 0.000086884 0.000002443 0.000067212 10 1 -0.000007308 0.000014906 -0.000019385 11 1 0.000155852 0.000055339 0.000044736 12 8 -0.000059632 0.000330582 -0.000563661 13 6 -0.000012397 -0.000184711 0.000817219 14 1 -0.000009894 0.000138102 -0.000191388 15 1 0.000250198 -0.000073442 -0.000359376 16 1 -0.000191351 0.000000849 -0.000053114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817219 RMS 0.000205614 Leave Link 716 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.0 (Enter /usr/local/gaussian/g09/l9999.exe) This type of calculation cannot be archived. IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 16 20:48:27 2011.