CCL:G: Gaussian Solvent Optimization Problem

 Sent to CCL by: "Ol  Ga" [eurisco1 a pochta.ru]
 Dear Kostas  Sakellaris,
 Your input file is wrong. I mean  your syntax and idea. I suggest you to use IOP
 with caution. I suggest you to use IOP if you know what you do.
 You made an error  you typed IOp(1/19=7). Your definition of ECP is not very
 right. Yes, it works. But there is other style in Gaussian manual. And the whole
 my practice got me evidences that long description is the best choice. Please,
 see the corrected by me input file below.
 I hope it works (I checked on other Re - compound ) :-)
 Sincerely,
 Ol Ga
 %Chk=re
 %Mem=1GB
 %NProc=2
 #P B3LYP/lanl2dz 5D 7F NoSymm POP=REGULAR GFPRINT GFINPUT IOp(6/7=3)
 # SCRF=(CPCM, Solvent=Acetonitrile,read)
 # SCF(MaxCyc=250,Conver=6) Geom=Checkpoint Guess=Read Opt=gdiis
 Re complex
 0,1
 -Re, element_1, element_2, , element_N 0
 Lanl2dz
 ****
 !here is a description of ECP by definition of GAUSSIAN manual
 -Re 0
 Lanl2dz
 ! CPCM, Solvent=Acetonitrile
 TSNUM=100
 RADII=UAKS
 > Sent to CCL by: "Kostas  Sakellaris" [ksakell _ chem.uoa.gr]
 > Hello! I'm a new user and this is my first question.
 > I'm trying to perform a geometry optimization in GAUSSIAN03 on a
 > Rhenium complex compound using as solvent acetonitrile. The geometry
 > checkpoint that I use is that of the air-phase optimization which
 > was successfully carried out at an earlier calculation. The gaussian input
 file is as follows:
 > %Chk=re
 > %Mem=1GB
 > %NProc=2
 > #P B3LYP/LANL2DZ 5D 7F
 > POP=REGULAR GFPRINT GFINPUT IOp(6/7=3) IOp(1/19=7)
 > SCRF=(CPCM, Solvent=Acetonitrile,)
 > SCF(MaxCyc=250,Conver=6) Geom=Checkpoint Guess=Read Opt=gdiis TEST
 >
 >  Re complex
 >
 > 0,1
 >
 > TSNUM=100
 > RADII=UAKS
 > The problem is that instead of getting lower energy levels after
 > each iteration the energy goes up!
 > I'd greatly appreciate any suggestions since I'm new in DFT
 > calculations and I've been trying to cope with this problem for more than 3
 weeks.
 > Thank you in advance
 > Kostas Sakellaris
 > ksakell- -chem.uoa.gr