Hi All,
I am new to psi4 and I am facing some troubles with reading ECPs. I want to use a pseudopotential that is not implemented in the package so I have put the desired functions in the input:
basis{
spherical
Bi 0
S 11 1.00
798.6330000 0.0003890
95.0023000 0.0021040
21.2520000 -0.1296810
13.2919000 0.6651190
8.3121000 -0.7740220
5.1947600 -0.4577470
1.9097200 0.9010720
0.9622710 0.5445340
0.3560260 0.0337690
0.1683270 -0.0052330
0.0732650 0.0010360
S 1 1.00
0.3560260 1.0000000
S 1 1.00
0.1683270 1.0000000
S 11 1.00
798.6330000 -0.0001910
95.0023000 -0.0008850
21.2520000 0.0550530
13.2919000 -0.3024060
8.3121000 0.3964830
5.1947600 0.1783230
1.9097200 -0.5704930
0.9622710 -0.4792590
0.3560260 0.3980000
0.1683270 0.7009680
0.0732650 0.2315980
S 1 1.00
0.0784000 1.0000000
S 1 1.00
0.0297000 1.0000000
P 9 1.00
19.2259000 -0.0161520
12.0378000 0.1760310
7.5362100 -0.4201030
2.1608400 0.5526740
1.1303600 0.4995620
0.5667780 0.1344950
0.2716080 0.0080460
0.1177690 0.0010310
0.0493040 -0.0001620
P 1 1.00
0.4469000 1.0000000
P 9 1.00
19.2259000 0.0027330
12.0378000 -0.0488430
7.5362100 0.1318400
2.1608400 -0.2252710
1.1303600 -0.2078760
0.5667780 -0.0155850
0.2716080 0.3938490
0.1177690 0.5508800
0.0493040 0.2111500
P 1 1.00
0.0743000 1.0000000
P 1 1.00
0.0276000 1.0000000
D 8 1.00
65.0224000 0.0003950
13.6908000 0.0112010
7.0959100 -0.0723170
2.5209000 0.2632860
1.3406600 0.4273250
0.6825580 0.3375340
0.3277140 0.1337870
0.1306000 0.0146990
D 1 1.00
0.3277140 1.0000000
D 1 1.00
0.1306000 1.0000000
D 1 1.00
0.0488000 1.0000000
F 1 1.00
0.3164000 1.0000000
F 1 1.00
0.1188000 1.0000000
BI 0
BI-ECP 5 60
h potential
1
2 1.0000000 0.0000000
s-h potential
2
2 13.0430900 283.2642270
2 8.2216820 62.4719590
p-h potential
4
2 10.4677770 72.0014990
2 9.1189010 144.0022770
2 6.7547910 5.0079450
2 6.2525920 9.9915500
d-h potential
4
2 8.0814740 36.3962590
2 7.8905950 54.5976640
2 4.9555560 9.9842940
2 4.7045590 14.9814850
f-h potential
2
2 4.2145460 13.7133830
2 4.1334000 18.1943080
g-h potential
2
2 6.2057090 -10.2474430
2 6.2277820 -12.9557100
}
but I am getting the following error:
BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key JKFIT among:
Shell Entries: [‘BI’]
Basis Sets: [(‘def2-qzvpp-jkfit’, ‘def2-qzvpp-jkfit’, None)]
What am I doing wrong here?
Thank you in advance.