#! UHF MP3 energy components. Checks that converted
#! identically between cfour and psi4


print '    <<<  UHF  >>>'

cfour {
ROHF-MP3 energy calculation 
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0

*ACES2(CALC=MP3,BASIS=AUG-PVDZ
MULT=2,REF=UHF
OCCUPATION=3-1-1-0/3-0-1-0
SCF_CONV=12
CC_CONV=12
MEMORY=20000000)
}

energy('cfour')


clean()
clean_variables()
cfour {}

molecule nh2 {
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0
}

set basis aug-cc-pvdz
set reference uhf
set docc [3, 0, 0, 1]
set socc [0, 0, 1, 0]  #OCCUPATION=3-1-1-0/3-0-1-0

energy('mp3')

print_variables()


