Bugfix #1
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Bugfix #1
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Output: Normal termination, remove gibberish A Topìsimo!
Bug Report
#################### DONE ####################
Gaussian
%chk
#############################################
#################### DONE ####################
(Bugfix: Define one mainobj and one tplobj for each geometry iterated)
range
Issue:
range of geometries
arr0 = self._xyz[:, atm.indices]
Range works when no bsse is used
#############################################
Output: switch mon1 and mon2 on the screen
#################### DONE ####################
Gaussian: No &basis &end for no gen; Parse gen on route
generate a different namespace for %basis when using gen (gaussian)
Remove directly the %basis from gaussian (?)
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NWChem
#################### DONE ####################
Solvent mask includes ions
#############################################
#################### DONE ####################
bsse Molcas:
Again closest funct. not working
#############################################
#################### DONE ####################
solvmask needs to be initialized
#############################################
#################### DONE ####################
chargers: xyz instead of dat
#############################################