About VV10NL in the MRCC

More
7 months 3 weeks ago #633 by Feng Yu
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

Please Log in or Create an account to join the conversation.

More
7 months 3 weeks ago #634 by kallay
Replied by kallay on topic About VV10NL in the MRCC
Dear Feng,
Please note that only the nonlocal part of the VV10 functional, Enlc, is calculated.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Feng Yu

Please Log in or Create an account to join the conversation.

Time to create page: 0.016 seconds
Powered by Kunena Forum