ECP inline format

Posted by Fernando on May 08, 2013 at 11:24:02:

Dear all,

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:

ECP
N nelec 2
N ul
1 11.9968600 -0.9121200
N S
0 3.8389500 1.9356500
2 11.7324700 21.7335500
END

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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Re: ECP inline format Roland Lindh 16:56:49 5/08/13 (0)

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Comments:
: Dear all, : 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: : ECP : N nelec 2 : N ul : 1 11.9968600 -0.9121200 : N S : 0 3.8389500 1.9356500 : 2 11.7324700 21.7335500 : END : 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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