Posted by Victor on June 10, 2014 at 10:10:48:
In Reply to: ECP from EMSL website posted by Max on June 06, 2014 at 16:13:21:
Hi Max,
unfortunately, there is no simple copy/paste solution because people at EMSL have used an incorrect ECP format for MOLCAS. However, you can still use the EMSL basis set exchange service for obtaining an initial basis set and then you will need to "massage" their output according to a MOLCAS format. The native MOLCAS format for ECP is well documented in the User Manual:
http://molcas.org/documentation/manual/node98.html
(see section "6.38.0.5 Structure of the ECP libraries"). Below is given a working input for single Hg atom employing the inlined Hg.ECP.Dolg.4s4p2d.2s2p1d.2e-MWB ECP basis set:
&SEWARD &END
Title
Hg.ECP.Dolg.4s4p2d.2s2p1d.2e-MWB
Symmetry
x y z
exper
Basis set
>>VERBATIM
Hg.ECP.... / Inline
2.00000 2
*s functions
4 2
0.13548420E+01
0.82889200E+00
0.13393200E+00
0.51017000E-01
0.23649400E+00 0.00000000E+00
-0.59962800E+00 0.00000000E+00
0.84630500E+00 0.00000000E+00
0.00000000E+00 0.10000000E+01
*p functions
4 2
0.10001460E+01
0.86645300E+00
0.11820600E+00
0.35155000E-01
0.14495400E+00 0.00000000E+00
-0.20497100E+00 0.00000000E+00
0.49030100E+00 0.00000000E+00
0.00000000E+00 0.10000000E+01
*d functions
1 1
0.19000000E+00
0.10000000E+01
*
PP,Hg,78,5;
1; ! H POTENTIAL
2, 1.00000000,.000000000;
3; ! S-H POTENTIAL
2,0.227210000,-.69617800;
2, 1.65753000,27.7581050;
2, 10.0002480,48.7804750;
2; ! P-H POTENTIAL
2,0.398377000,-2.7358110;
2,0.647307000,8.57563700;
2; ! D-H POTENTIAL
2,0.217999000,-.01311800;
2,0.386058000,2.79286200;
1; ! F-H POTENTIAL
2,0.500000000,-2.6351640;
1; ! G-H POTENTIAL
2,0.800756000,-13.393716;
*
Spectral
End of Spectral
Hg 0.0 0.0 0.0
End of basis set
>>END VERBATIM
NOGUESSORB
End Of Input
I hope this could help you.
Regards,
Victor.