mp2r12.qci

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

test_basis: cc-pVDZ cc-pVDZ
test_auxbasis: cc-pVDZ aug-cc-pVDZ
test_method: mp2-r12/a mp2-r12/a'
test_symmetry: c2v
test_calc: energy
test_fzc: 0 1

restart: no
checkpoint: no

label: water mp2-r12 test series

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472