Hi,

I've been struggling a lot trying to reproduce the results of "Levine DS and Head-Gordon M, Energy decomposition analysis of single bonds within Kohn-Sham density functional theory, Proc Natl Acad Sci U S A. 2017 Nov 28;114 ( 48 ) : 12649-12656" using wB97M-V density functional, for example, in QChem 5.0.

So far, with the following output, I just can reproduce the charge-transfer (CT) term for the F-F bond.



$molecule
0 1
--
0 2
F 0.0000000000 0.0000000000 -0.6908712133
--
0 -2
F 0.0000000000 0.0000000000 0.6908712133
$end

$rem
JOBTYPE eda
METHOD wb97m-v
BASIS aug-cc-pvTZ
UNRESTRICTED TRUE
SCF_GUESS FRAGMO
FRGM_METHOD STOLL
FRGM_LPCORR RS_EXACT_SCF
EDA_BSSE TRUE
DIIS_SEPARATE_ERRVEC 1
$end


Following page 824 of the manual, when I run the second generation of ALMO-EDA using EDA2 = 1 (or any of the other options) and CHILD_MP_ORDERS = 122 (for dipole and quadrupole fragment electrical response functions (FERF)) the CT term and the other ones just result into much bigger quantities than the ones reported on the literature.

I think the ideal case to obtain the desired Preparation and Polarization terms should be implementing the dipole and quadrupole FERFs into the first generation of ALMO EDA, since this gives me the correct CT term; however, the manual doesn't specify how to do so. Could somebody please help me???

Also, I know the Spin Coupling (SC) term is not yet implemented in the version I'm using but still the Frozen term is not even near to the sum of the SC and FRZ ones.

Thank you in advance!!


PS: Using a similar input for the H-H bond makes an error.