#! MP4 energy components. Checks that computed identically
#! between cfour and psi4


print '    <<<  RHF  >>>'

cfour {
MP4 single-point energy calculation
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=MP4,BASIS=AUG-PVDZ
SCF_CONV=12
MEMORY=20000000)
}

energy('cfour')
print_variables()
clean()


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

R=0.958
A=104.5
}

set basis aug-cc-pvdz
set e_convergence 10
#set mp2_type conv

energy('mp4')
print_variables()
clean()



#print '    <<<  UHF  >>>'
#
#cfour {
#ROHF-MP4 energy calculation 
#N
#H 1 R
#H 1 R 2 A
#
#R=1.008
#A=105.0
#
#*ACES2(CALC=MP4,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')
#
#for vari in test_psivars:
#    store[vari] = get_variable(vari)
#    set_variable(vari, 0.0)
#
#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('mp4')
#print_variables()
#clean()
#
#for vari in test_psivars:
#    compare_values(store[vari], get_variable(vari), 6, vari.upper())
#
#
#print '    <<<  ROHF  >>>'
#
#cfour {
#ROHF-MP4 energy calculation 
#N
#H 1 R
#H 1 R 2 A
#
#R=1.008
#A=105.0
#
#*ACES2(CALC=MP4,BASIS=AUG-PVDZ
#MULT=2,REF=ROHF
#OCCUPATION=3-1-1-0/3-0-1-0
#SCF_CONV=12
#CC_CONV=12
#MEMORY=20000000)
#}
#
#energy('cfour')
#
#for vari in test_psivars:
#    store[vari] = get_variable(vari)
#    set_variable(vari, 0.0)
#
#set reference rohf
#
#energy('mp4')
#print_variables()
#clean()
#
#for vari in test_psivars:
#    compare_values(store[vari], get_variable(vari), 6, vari.upper())
##print store
#
