ECP60MDF

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Hi,
     My name is Bryne and I'm new to this forum. Currently, I'm trying to implement the above-mentioned effective core potential(ECP) for Au atom/cluster DFT calculations. Does anyone know whether the contraction coefficient for the ECP defined in the NWchem manual is the same as the one (A(i)) listed in the readme file of the Stuttgart group [1] ? Thank you very much for your help.


[1] http://www.theochem.uni-stuttgart.de/cgi-bin/pseudopotentiale.pl?language=en,job=getreadme

Regards

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free energy with nwchem
Hi,
it would be possible to calculate free energy with nwchem?
Could anybody give me some suggestions? Thank you very much.
Henar

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Benchmark
Hi,

I am new to NWChem and I am interested in existing benchmarks of NWChem on the IBM Blue Gene P architecture.
In fact, in the web page of Benchmarks on the web site of NWChem I couldn't find any specific benchmark on that architecture.

I would be grateful if anybody can send me a link to such benchmarks.

Thanks,
Luca

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Luca,

I would recommend you contact Jeff Hammond at ANL. He has done some benchmarking. http://www.alcf.anl.gov/about/dir_detail.php?id=868

Bert


Quote:Mars.ll May 23rd 2:08 pm
Hi,

I am new to NWChem and I am interested in existing benchmarks of NWChem on the IBM Blue Gene P architecture.
In fact, in the web page of Benchmarks on the web site of NWChem I couldn't find any specific benchmark on that architecture.

I would be grateful if anybody can send me a link to such benchmarks.

Thanks,
Luca

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Henar,

Yes you can compute the free energy, but the free energy of what do you want to calculate. The free energy of formation of a molecule, free energy of reaction?

Bert


Quote:Henar May 20th 4:17 pm
Hi,
it would be possible to calculate free energy with nwchem?
Could anybody give me some suggestions? Thank you very much.
Henar

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Bryne,

All the basis sets that are available in NWChem are listed at http://bse.pnl.gov . This is our source of basis sets, and you can use the naming convention there to just get the basis set from the NWChem library. For gold, most of the ECPs come from the Stuttgart group, so yes the contraction coefficients should be the same.

Thanks,

Bert


Quote:Brynetan May 19th 11:59 pm
Hi,
     My name is Bryne and I'm new to this forum. Currently, I'm trying to implement the above-mentioned effective core potential(ECP) for Au atom/cluster DFT calculations. Does anyone know whether the contraction coefficient for the ECP defined in the NWchem manual is the same as the one (A(i)) listed in the readme file of the Stuttgart group [1] ? Thank you very much for your help.


[1] http://www.theochem.uni-stuttgart.de/cgi-bin/pseudopotentiale.pl?language=en,job=getreadme

Regards

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Please post new items separately!
Please post new items separately in a new posting to ensure it doesn't get lost among the discussion and your question does not get answered.

Thanks,

Bert

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Thank you for your help Bert. I've verified that the coefficients are the same.


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