Minnesota density functionals available in NWChem
The following functionals developed at Minnesota are available in NWChem:
| Functional |
Availability
|
| MPW3LYP |
Version 4.7 and later |
| BB1K |
Version 5.0 and later |
| MPW1B95 |
Version 5.0 and later |
| MPWB1K |
Version 5.0 and later |
| PW6B95 |
Version 5.0 and later |
| PWB6K |
Version 5.0 and later |
| M05 |
Version 5.0 and later |
| M05-2X |
Version 5.0 and later |
| M06-L |
Version 5.1 and later |
| M06 |
Version 5.1 and later |
| M06-2X |
Version 5.1 and later |
| M06-HF |
Version 5.1 and later |
Energies and analytic gradients are available for all above functionals in NWChem.
Note: There is a bug in the DFT grid subroutine in the NWChem Version 5.0. See
for the details. This bug has been fixed in Version 5.1.
Minnesota Density Functionals
NWChem