Posted by Sahar Sharifzadeh on November 29, 2007 at 19:03:10:
Hello,
I am getting an error when I define ECPs inline with Molcas 7.0: User input. I get this error even when copying the basis set and ECP from the Molcas basis set library. This same input runs fine with Molcas 6.3. Has the format for defining ECP's inline has changed with Molcas 7?
Thank you,
Sahar
This is the input:
Basis set
Cu.ECP..... / Inline
19.0 2
5 3
8.1760
2.5680
0.9587
0.1153
0.0396
-0.4210260 0.1787665 0.0000000
0.7385924 -0.3592273 0.0000000
0.5525692 -0.4704825 0.0000000
0.0000000 1.0807407 0.0000000
0.0000000 0.0000000 1.0000000
5 3
25.6300
3.1660
1.0230
0.0860
0.0240
-0.0489173 0.0000000 0.0000000
0.6272854 0.0000000 0.0000000
0.4716188 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
5 2
41.3400
11.4200
3.8390
1.2300
0.3102
0.0465424 0.0000000
0.2227824 0.0000000
0.4539059 0.0000000
0.5314769 0.0000000
0.0000000 1.0000000
PP,cu,10,2;
3; ! d potential
1, 511.995176,-10.000000;
2, 93.2801074,-72.554828;
2, 23.2206669,-12.745023;
4; ! s-d potential
0, 173.118085,3.00000000;
1, 185.241989,23.8351825;
2, 73.1517847,473.893049;
2, 14.6884157,157.634582;
4; ! p-d potential
0, 100.719137,5.00000000;
1, 130.834566,6.49909360;
2, 53.8683720,351.460539;
2, 14.0989469,85.5016036;
*
Spectral
End of Spectral
Cu1 1.65250460E+01 9.54073976E+00 1.55799628E+01
Cu2 1.65250460E+01 1.43111096E+01 1.55799628E+01
End of basis set