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qmcpack/examples/molecules/H2O
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Ye Luo 629ba459bd Cleanup remaining QMC_CUDA 2023-03-05 21:41:19 -06:00
..
CMakeLists.txt Cleanup remaining QMC_CUDA 2023-03-05 21:41:19 -06:00
H.BFD.xml Move H2O molecule example to subdirectory, and add He atom examples. 2016-05-27 21:46:26 +00:00
H2O.HF.wfs.xml Move H2O molecule example to subdirectory, and add He atom examples. 2016-05-27 21:46:26 +00:00
O.BFD.xml Move H2O molecule example to subdirectory, and add He atom examples. 2016-05-27 21:46:26 +00:00
README Move H2O molecule example to subdirectory, and add He atom examples. 2016-05-27 21:46:26 +00:00
simple-H2O.xml Move H2O molecule example to subdirectory, and add He atom examples. 2016-05-27 21:46:26 +00:00

README 

simple-H2O.xml - main input file.  It does VMC followed by DMC.
H2O.HF.wfs.xml - wavefunction (derived from GAMESS output)
H.BFD.xml - pseudopotential for H
O.BFD.xml - pseudopotential for O