| 5:37:27 AM PST - Fri, Feb 7th 2014 |
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Gary, I've emailed you the other patches now:
- ECCE now shows the energy gradients for the last structure in an optimisation
- A range of exchange-correlation functionals have been added for G09
- A range of exchange, correlation and exchange-correlation functionals have been added for NWChem
- There are now implicit solvation options for G09 jobs (PCM, IPCM, CPCM, SMD)
- Cartesian option for G09
Those who are on the fence over whether they think they'll be able to make their own improvements to the code to improve interopability with e.g. gaussian can look at the two example patches above -- typically only very, very minor changes are required to get things rolling.
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