diff --git a/contrib/basis_set_exchange/README b/contrib/basis_set_exchange/README new file mode 100644 index 0000000000..524ab14d3b --- /dev/null +++ b/contrib/basis_set_exchange/README @@ -0,0 +1,30 @@ +Dumps the content of http://bse.pnl.gov + +To execute + java -jar bsebatch.jar + +You need to provides username and password you got from registering at +https://bse.pnl.gov/bse/portal + +Snippet of example run + +$java -jar bsebatch.jar + +Gettng basis set info from: + https://bse.pnl.gov/sam/files/projects/Basis_Set_Curators/Gaussian +Mar 20, 2017 3:41:59 PM com.sourceforge.knecs.dsm.dsi.DSI setURL +INFO: ***Using HTTPS +Mar 20, 2017 3:42:10 PM com.sourceforge.knecs.util.CMCSProperties +INFO: CmcsPropertie loaded 219 +Exception on parseXlink: null +Getting file /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/g3mp2largexp +Saving file (1 of 569): /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/g3mp2largexp +Getting file /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pv8z +Saving file (2 of 569): /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pv8z +Getting file /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pvdzfi_sf_sc +Saving file (3 of 569): /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pvdzfi_sf_sc +Getting file /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pv5zfi_sf_sc +Saving file (4 of 569): /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/cc-pv5zfi_sf_sc +Getting file /home/edo/nwchem/contrib/basis_set_exchange/bsedata/orbitals/dhf-qzvp +.... +.... diff --git a/contrib/basis_set_exchange/bsebatch.jar b/contrib/basis_set_exchange/bsebatch.jar new file mode 100644 index 0000000000..e30f634a40 Binary files /dev/null and b/contrib/basis_set_exchange/bsebatch.jar differ