Basis Sets and Pseudopotentials¶

For QMC calculations with CHAMP, we use pseudopotentials optimized for QMC (BFD) and corresponding basis sets. We will construct these files for use with Quantum Package (QP).

QP typically reads basis sets and pseudopotentials in GAMESS format.

BFD Pseudopotential for H and O¶

Create a file named PSEUDO:

H GEN 0 0
3
 1.000000000000 1 25.000000000000
25.000000000000 3 10.821821902641
-8.228005709676 2  9.368618758833

O GEN 2 1
3
6.00000000 1 9.29793903
55.78763416 3 8.86492204
-38.81978498 2 8.62925665
1
38.41914135 2 8.71924452

Double-Zeta Basis Set¶

Create a file named BASIS:

HYDROGEN
s 3
1 6.46417546   0.063649375945
2 1.13891461   0.339233210576
3 0.28003249   0.702654522063
s 1
1 0.05908405   1.00000000
p 1
1 0.51368060   1.00000000

OXYGEN
s 9
1 0.125346     0.055741
2 0.268022     0.304848
3 0.573098     0.453752
4 1.225429     0.295926
5 2.620277     0.019567
6 5.602818     -0.128627
7 11.980245     0.012024
8 25.616801     0.000407
9 54.775216     -0.000076
s 1
1 0.258551     1.000000
p 9
1 0.083598     0.044958
2 0.167017     0.150175
3 0.333673     0.255999
4 0.666627     0.281879
5 1.331816     0.242835
6 2.660761     0.161134
7 5.315785     0.082308
8 10.620108     0.039899
9 21.217318     0.004679
p 1
1 0.267865     1.000000
d 1
1 1.232753     1.000000