#!ccaffeine bootstrap file. 
# ------- don't change anything ABOVE this line.-------------
path set %LIBGENERIC%
path append %LIBSC%

repository get-global Chemistry.Chemistry_MoleculeFactory
repository get-global MPQC.Chemistry_QC_ModelFactory
repository get-global MPQC.SimpleDriver

create Chemistry.Chemistry_MoleculeFactory molfactory
create MPQC.Chemistry_QC_ModelFactory mpqcfactory
create MPQC.SimpleDriver driver

connect driver ModelFactory mpqcfactory ModelFactory
connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

parameter mpqcfactory configure basis cc-pVTZ
parameter mpqcfactory configure theory HF
parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
parameter driver configure do_gradient true

go driver go

disconnect driver ModelFactory mpqcfactory ModelFactory
disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

remove molfactory
remove mpqcfactory
remove driver

exit
