#! Basis set spherical/Cartesian behavior in cfour


sph_ccpvdz = -76.2307777348
cart_ccpvdz = -76.2346763972
cart_631gs = -76.1990355202
sph_631gs = -76.1953470892

cfour {
MP2 single-point energy calculation
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=MP2,BASIS=PVDZ
SCF_CONV=12
MEMORY=20000000)
}

energy('cfour')

clean()
clean_variables()
cfour {}

cfour {
MP2 single-point energy calculation
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=MP2,BASIS=6-31G*
SCF_CONV=12
MEMORY=20000000)
}

energy('cfour')

clean()
clean_variables()
cfour {}

molecule h2o {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set cfour_CALC_level=MP2
set basis 6-31g*

energy('cfour')

clean()
clean_variables()
cfour {}

set basis cc-pvdz

energy('cfour')

clean()
clean_variables()
cfour {}

#set cfour_spherical false  # This doesn't work b/c competing instructions
set puream false

energy('cfour')

