#! Sample with post-Argon atoms

memory 250 mb


molecule {
Ba
Ba 1 2.0
units bohr
}

set globals {
  basis def2-sv_p_
  scf_type df
  DF_BASIS_SCF def2-sv_p_-jkfit
}

gradient('df-mp2')
analytic_grad = psi4.get_gradient()
clean()
memory 250 mb


molecule {
Ba
Ba 1 2.0
units bohr
}

set globals {
  basis def2-sv_p_
  scf_type df
  DF_BASIS_SCF def2-sv_p_-jkfit
}

gradient('scf')
analytic_grad = psi4.get_gradient()
clean()
memory 250 mb


molecule {
In
In 1 2.0
units bohr
}

set globals {
  basis STO-3G
  scf_type pk
}

thisenergy = energy('mp2')
clean()
memory 250 mb


molecule {
In
In 1 2.0
units bohr
}

set globals {
  basis STO-3G
  scf_type pk
}

thisenergy = energy('scf')
clean()
memory 250 mb


molecule {
Rn
Rn 1 2.0
units bohr
}

set globals {
  basis def2-svpd
  scf_type df
  DF_BASIS_SCF def2-svpd-ri
}

thisenergy = energy('df-mp2')
clean()
memory 250 mb


molecule {
Rn
Rn 1 2.0
units bohr
}

set globals {
  basis def2-svpd
  scf_type df
  DF_BASIS_SCF def2-svpd-ri
}

thisenergy = energy('scf')
clean()
memory 250 mb


molecule {
Sr
Sr 1 2.0
units bohr
}

set globals {
  basis def2-svp
  scf_type pk
}

gradient('mp2')
analytic_grad = psi4.get_gradient()
clean()
memory 250 mb


molecule {
Sr
Sr 1 2.0
units bohr
}

set globals {
  basis def2-svp
  scf_type pk
}

gradient('scf')
analytic_grad = psi4.get_gradient()
clean()
