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#! He-Ne dimer MP2 energies with ECP, Ne electrons correlated then frozen.
molecule dimer {
Ne
Xe 1 3.0
}
set {
basis def2-svp
print 2
}
# All electrons on Ne correlated, all non-ECP electrons on Xe correlated
Eall = energy('mp2')
set freeze_core true
set guess read
# [He] electrons on Ne frozen, [Kr] electrons on Xe frozen
Efzc = energy('mp2')
set freeze_core false
set num_frozen_docc 1
set guess read
# [He] electrons on Ne frozen, only ECP electrons on Xe frozen
EfHe = energy('mp2')