mirror of https://github.com/QMCPACK/qmcpack.git
69 lines
1.9 KiB
Plaintext
69 lines
1.9 KiB
Plaintext
!----------------------------------------------------------------------
|
|
! Basis Set Exchange
|
|
! Version v0.8.9
|
|
! https://www.basissetexchange.org
|
|
!----------------------------------------------------------------------
|
|
! Basis set: Stuttgart RSC 1997
|
|
! Description: Stuttgart RSC 1997 ECP + Valence basis
|
|
! Role: orbital
|
|
! Version: 0 (Data from the original Basis Set Exchange)
|
|
!----------------------------------------------------------------------
|
|
|
|
|
|
Fe 0
|
|
S 3 1.00
|
|
20.5130280 0.2347140
|
|
9.7767920 -0.8775270
|
|
4.5735990 -0.3416360
|
|
S 1 1.00
|
|
1.9499100 1.0000000
|
|
S 1 1.00
|
|
0.7664880 1.0000000
|
|
S 1 1.00
|
|
0.1007980 1.0000000
|
|
S 1 1.00
|
|
0.0375160 1.0000000
|
|
S 1 1.00
|
|
0.0100000 1.0000000
|
|
P 2 1.00
|
|
63.1253260 0.0271470
|
|
11.6568550 -1.0118750
|
|
P 2 1.00
|
|
5.1786610 0.2151680
|
|
2.0355320 0.8250950
|
|
P 1 1.00
|
|
0.7088180 1.0000000
|
|
P 1 1.00
|
|
0.1101680 1.0000000
|
|
P 1 1.00
|
|
0.0294440 1.0000000
|
|
D 4 1.00
|
|
33.6667900 0.0365290
|
|
10.2356950 0.1828250
|
|
3.4664880 0.4370690
|
|
1.1272960 0.5751780
|
|
D 1 1.00
|
|
0.3082470 1.0000000
|
|
D 1 1.00
|
|
0.0800000 1.0000000
|
|
F 1 1.00
|
|
2.0000000 1.0000000
|
|
****
|
|
FE 0
|
|
FE-ECP 3 10
|
|
f potential
|
|
1
|
|
2 1.000000000 0.000000000
|
|
s-f potential
|
|
2
|
|
2 20.930000000 253.749588000
|
|
2 9.445000000 37.922845000
|
|
p-f potential
|
|
2
|
|
2 21.760000000 161.036812000
|
|
2 9.178000000 27.651298000
|
|
d-f potential
|
|
2
|
|
2 25.900000000 -24.431276000
|
|
2 8.835000000 -1.434251000
|