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8 years 5 months ago #18 by rkanters
I am trying to do an ROHF-LCCSDT/cc-pVTZ calculation on a system with Si and Li atoms in it. (The MINP file is pasted below), and get the message:

Fatal error in integ.
Program will stop.

The GENBAS I use is the one distributed with MRCC and does have the cc-pVTZ-RI-JK basis set for Si, but not for Li. I looked at the EMSL library (bse.pnl.gov/bse/portal) but could only find the cc-pVTZ-RI ones, whose Si functions are different from the cc-pVTZ-RI-JK in GENBAS.

Where can I find the cc-pVTZ-RI-JK basis set info for Li?

Thanks,
René

Here is my input:
basis=cc-pVTZ
scftype=ROHF
calc=LCCSDT
mem=9000MB

charge=0
mult=2

geom=xyz
5
Si4Li_ADF_10 -0.692790692 279.584 52.29 Build 3D scale=1
Si 1.9967461087 0.0054474260 -0.2849203820
Si 0.0092200303 1.1994167538 -0.5820695757
Si -1.9826769276 0.0058618197 -0.2986201798
Si 0.0090114525 -1.1732749080 -0.6099987420
Li -0.0323006640 -0.0374510914 1.7756088795

8 years 5 months ago #19 by kallay
Dear René,
Unfortunately the RI-JK auxiliary basis set is missing from our GENBAS file. You can find it in the supplementary material for J. Comput. Chem. 29, 167, 2008.
On the other hand, please note that local CC methods are not implemented for open-shell systems, so you should perform a conventional CCSDT calculation (never mind, your system is relatively small, and probably the local CCSDT wouldn't be faster). It also resolves the first problem since for conventional CC calculations the density fitting approximation is not used and you don't need the auxiliary basis sets.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: rkanters

8 years 5 months ago #20 by rkanters
Dear Mihaly,

I got so excited when in the first paragraph of 6.8 in the manual I saw the orbital transformation availability for RHF and ROHF, that I didn't read the 2nd paragraph till the end where it does indeed state that the local methods are only available for RHF orbitals.