About VV10NL in the MRCC

Dear MRCC developers,
Thank you for paying attention to my message.

basis=cc-pVTZ
dft=userd
3
0.75 PBEx
0.25 HFx
1.00 PBEc
4
0.75 PBEx
0.25 HFx
1.00 PBEc
1.00 VV10NL 8.0 0.0093

mem=500MB

test=-76.361864812137

unit=bohr
geom
H
O 1 R1
H 2 R1 1 A

R1=2.00000000000
A=104.2458898548

***FINAL KOHN-SHAM ENERGY: -76.3618648181269606 [AU]


basis=cc-pVTZ
dft=user
3
0.75 PBEx
0.25 HFx
1.00 PBEc

mem=500MB

unit=bohr
geom
H
O 1 R1
H 2 R1 1 A

R1=2.00000000000
A=104.2458898548


***FINAL KOHN-SHAM ENERGY: -76.3588238266420802 [AU]

The energy with the VV10NL is lower than the one without any correction. This implies that the Ec(VV10NL) is negative with the MRCC program.
However, the Ec(VV10NL) seems to be positive as presented in the reference [Oleg A. Vydrov and Troy Van Voorhis, J. Chem. Phys. 133, 244103 (2010); doi: 10.1063/1.3521275].

Best regards,

Feng Yu

Dear Feng,
Please note that only the nonlocal part of the VV10 functional, E^nl_c, is calculated.