#! single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

print '        <<< Literal ZMAT to Cfour >>>'

cfour {
ROHF-CCSD(T) energy calculation using xecc together with partial AO algorithms
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0

*ACES2(CALC=CCSD(T),BASIS=qz2p
CC_PROG=ECC
ABCDTYPE=AOBASIS
MULT=2,REF=ROHF
OCCUPATION=3-1-1-0/3-0-1-0
SCF_CONV=12
PRINT=2
MEMORY=20000000)

}

energy('cfour')

compare_values(-0.200539527276, get_variable('mp2 correlation energy'), 6, 'MP2 corl')
compare_values(-55.785276787341, get_variable('mp2 total energy'), 6, 'MP2')


clean()
clean_variables()
cfour {}

print '        <<< Translation of ZMAT to Psi4 format to Cfour >>>'

molecule {
0 2
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0
}

set {
cfour_CALC_level =CCSD(T)
cfour_BASIS=qz2p
cfour_ABCDTYPE=AOBASIS
cfour_CC_PROGram=ECC
cfour_REFerence=ROHF
cfour_OCCUPATION [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
cfour_CC_CONV=12
cfour_PRINT=2
}

energy('cfour')



# Why CC OS/SS values changing w/ECC?
