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Re: external basis sets and pseudo-potentials
sanya
sanya@photonics.ru
Here is a working example. The order of atoms in $ECP group should be the same as in the $DATA group.
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[
Gd_phen2_Cl_H2O3_1_cis.inp
] working example of ECP calculation
Mon Sep 6 '10 11:46pm
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