Posted by Fernando on May 08, 2013 at 11:24:02:
I'm trying to run a calculation using an ECP obtained from the EMSL Basis set Exchange web site. The ECP is the following: SBKJC Polarized (p,2d) - LFK, for nitrogen.
When I get it in the molcas format, the ECP part looks this way:
N nelec 2
1 11.9968600 -0.9121200
0 3.8389500 1.9356500
2 11.7324700 21.7335500
But Seward complains with this format, and I get the following input error:
ERROR: Keyword M1 expected, offending line : End of Input
Could anyone help me to solve this? Shouldn't this information be in the downloaded basis set?
Thank you very much
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