G09 manual says that StateSpecific is synonym with ExternalIteration (an external iteration is performed via the l124.exe or so). Try to replace StateSpecific with ExternalIteration in SCRF options of internal job. On 12.06.2011 18:44, Marcel Brautzsch marcel.brautzsch_-_student.uni-halle.de wrote: > Sent to CCL by: "Marcel Brautzsch" [marcel.brautzsch]^[student.uni-halle.de] > Dear CCL'ers, > I'm trying to calculate the emission and other excitet properties of 10287-53-3 following the guide provided in the SCRF Keyword Section of Gaussian 09 Website (http://www.gaussian.com/g_tech/g_ur/k_scrf.htm). > > The first two steps (Step 1: Ground state geometry optimization and frequencies; Step 2: Vertical excitation with linear response solvation) just using Water instead of Ethanol working fine. Step 3: State-specific solvation of the vertical excitation - Part II (Link1) quits with the following message: > > SC-PCM: Self-consistent PCM reaction field calculation. > Using the following non-standard input for PCM: > NonEq=Read > End of line while reading PCM input. > Error termination via Lnk1e in xxx/GAUSSIAN/g09/l124.exe at Sun Jun 12 17:02:49 2011. > Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. > File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 56 Scr= 4 > > This is the Jobfile: > > %mem=8GB > %nprocshared=8 > %chk=03-calc.chk > # B3LYP/6-31+G(d,p) SCRF=(Solvent=Water,Read) Geom=Check Guess=Read > > DMABE: prepare for state-specific non-eq solvation by saving the solvent reaction field from the ground state > > 0 1 > > NonEq=Write > > --link1-- > %chk=03-calc.chk > # B3LYP/6-31+G(d,p) TD(NStates=6,Root=1) SCRF=(Solvent=Water,StateSpecific,Read) Geom=Check Guess=Read > > DMABE: read non-eq solvation from ground state and compute energy of the first excited with the state-specific method > > 0 1 > > NonEq=Read > > > Any suggestions on how to solve this problem? > > Thanks in advance, > Marcel Brautzsch (marcel.brautzsch..student.uni-halle.de) > Martin-Luther University Halle-Wittenberg > Faculty of Natural Sciences II/Institute of Chemistry > Kurt-Mothes-Str 4 > D-06120 Halle> > -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei*chem.uaic.ro dan.maftei*uaic.ro
Attachment:
0xF59B8983.asc
Description: application/pgp-keys