+++Gaussian 03w error in optimalization for heavy atoms

[menelimenele]

Hi,

I try to optimalization of my some molecules containing Rhenium(I) and carbonyl group (CO) -> [Re(CO)n]+ core. And I have always the same problem, for each molecule.
"Severe error message #2070
The processing of the last link ended abnormally. All processing has been aborted."

and in log file I have:

"Error termination via Lnk1e in C:\G03W\l301.exe at Tue Sep 06 06:58:26 2011.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1"

So I try to optimalization of simply molecule like Re(CO)5Br, and also I have the same problem. So I try to change main atom in this molecule (Tc, Mn) and in interesting me compounds (instead of Re i use whole periodic table). Conclusion is that in my molecules I can calculate everything from H to Kr (if I change main atom). So I don't know that is reason why for heavier atoms I can't get any result.

[sanya1024]

In RECO5BR.LOG, the error message is the following: Atomic number out of range for 6-311G basis. You should find an appropriate basis set for Re.

[menelimenele]

ok, Thanks. I found what basis set like 6-31G and 6-311G are applied only to H-Kr, so I can't calculate using this sets. I read so fast article, what I didn't notice.
But I have new question. If I use the basis set LanL2DZ is the same as 6-31G or 6-311G? If the LanL2DZ is extension of 6-31G/6-311G for heavy atoms?

[o-oxhem]

1. First of all, there are a lot of basis sets and ECP (+basis sets). You can find
here https://bse.pnl.gov/bse/portal

2. LanL2DZ: D95V on first row [Dunning76], Los Alamos ECP plus DZ on Na-La, Hf-Bi [Hay85, Wadt85, Hay85a]. You can look here
http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm

3. NB: all-electronic basis set and ECP are very different things .

I hope this helps you.

[Droog_Andrey]

I'd run "PBE1PBE/SDDAll Opt Freq" and then "PBE1PBE/UGBS1P Opt(ReadFC) Integral(DKHSO,Grid=600590)".

[o-oxhem]

And several other specific comments concerning you input

Код: Выделить всё

%chk=ReCO5Br.chk
%mem=6MW  <---- too small - you need type here available physical RAM 1.5 Gb for x86 and as much as possible if you use x86-64 gau$$ian
%nproc=1 (ONLY 1 proc)
# opt b3lyp/6-311g geom=connectivity   (polarazation functions are very important. However, you miss this point. geom keyword is not required option for WFT and DFT. If you use G03, I would suggest opt(gdiis,maxcycle=100) scf(xqc,tight,maxcycle=512). Sometimes vshift=150 is useful.)

Re(CO)5Br

0 1
 Re                 1.08796297    0.37037036    0.00000000
 Br                 1.08796297   -2.04962964    0.00000000
 C                  3.13796297    0.37037036    0.00000000
 C                  1.08796297    0.37037036   -2.05000000
 C                  1.08796297    2.42037036    0.00000000
 C                 -0.96203703    0.37037036    0.00000000
 C                  1.08796297    0.37037036    2.05000000
 O                  2.27074431   -0.27671356    2.52666624
 O                 -1.43870327   -0.16874455    1.23573638
 O                 -0.21245052    2.89703661   -0.35582868
 O                  1.20482979    1.71351274   -2.52666624
 O                  3.61462989   -0.30396424   -1.16745942