Be careful!! Basis set 3-21G for H is wrong since version 4.1.

Posted by Luis Serrano on October 18, 2000 at 19:29:20:

The third coefficient of the 1s function of the
3-21G hydrogen basis set must be a 0.0 and not
a 1.0. It can be changed on file
$MOLCAS/basis_library/3-21G

Luis

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• Re: Be careful!! Basis set 3-21G for H is wrong since version 4.1. Roland Lindh 13:35:41 12/30/00 (0) 62.20.164.59

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: The third coefficient of the 1s function of the : 3-21G hydrogen basis set must be a 0.0 and not : a 1.0. It can be changed on file : $MOLCAS/basis_library/3-21G : Luis