HvD: The requirement that one has to set NWCHEM_TOP for this script seems rather silly. It is used only to find a file the whereabouts of which are known exactly relative to the location of the script. To be save if NWCHEM_TOP is not set it will now be set to a sensible default value rather than having the script complain about it. Otherwise the available value will be used.
HvD: The requirement that one has to set NWCHEM_TOP for this script seems
rather silly. It is used only to find a file the whereabouts of which are
known exactly relative to the location of the script. To be save if NWCHEM_TOP
is not set it will now be set to a sensible default value rather than having
the script complain about it. Otherwise the available value will be used.





rangsimanketkaew/NWChem