I tried to calculate Löwdin charges for the HF wave function as follows:
$molecule
0 1
O 0.00000 0.00000 0.11779
H 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
$end
$rem
GUI = 2
SYM_IGNORE true
JOBTYPE sp
BASIS 6-31++G**
METHOD hf
LOWDIN_POPULATION true
MEM_STATIC 2000
MEM_TOTAL 165000
$end
However, there are (only) Mulliken charges in the output:
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.711941
2 H 0.355970
3 H 0.355970
----------------------------------------
Sum of atomic charges = 0.000000
Could you please explain how to get HF Löwdin charges?
I’m using Q-Chem 4.4.