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Re: external basis sets and pseudo-potentials

sanya
sanya@photonics.ru

>Is it possible that we copy the both external basis sets and pseudo-potentials from the EMSL directly to the input file instead of making another files besides the input file?

It's easy: add ECP=READ in $CONTRL group, put basis set after each atom in $DATA group (don't forget to add a blank line between the basis and the next atom), and add $ECP group with lines like

 $ECP
EU-ECP GEN 53    4
1      ----- G POTENTIAL     -----
0.000000   2   1.000000
2      ----- S-G POTENTIAL   -----
172.797896 2   5.185200
-10.092260 2   2.592600
2      ----- P-G POTENTIAL   -----
111.315027 2   4.358800
-3.402558  2   2.179400
2      ----- D-G POTENTIAL   -----
41.867729  2   2.890200
-1.287433  2   1.445100
1      ----- F-G POTENTIAL   -----
-63.601050 2 5.398800

without blank lines between atoms. Don't forget to add $END in the end of the group. If some atoms have no ECPs, the corresponding lines look like

O NONE
H NONE

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