sanya
sanya@photonics.ru
BASIS.LIB for your system should be the following:
LANL2DZ basis set
$DATA
PD LANL2DZ
S 3
1 2.7870000 -1.6102393
2 1.9650000 1.8489842
3 0.6243000 0.6037492
S 4
1 2.7870000 1.3540775
2 1.9650000 -1.6780848
3 0.6243000 -0.8559381
4 0.1496000 1.0200299
S 1
1 0.0436000 1.0000000
P 3
1 5.9990000 -0.1034910
2 1.4430000 0.7456952
3 0.5264000 0.3656494
P 2
1 0.7368000 0.0763285
2 0.0899000 0.9740065
P 1
1 0.0262000 1.0000000
D 3
1 6.0910000 0.0376146
2 1.7190000 0.5200479
3 0.6056000 0.5706071
D 1
1 0.1883000 1.0000000
C LANL2DZ
N31 6
D 1
1 0.800000000 1.0000000000
H LANL2DZ
N31 6
S 1
1 0.0360000 1.0000000
P 1
1 1.1000000000 1.000000000
$END
You may add other atoms if necessary. Copy BASIS.LIB to the same location as *.inp and run FireFly as usually. And don't forget to perform check run first :)