/
input.dat
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/
input.dat
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#! single-point MP2/qz2p on NH2
print(' <<< Literal ZMAT to Cfour >>>')
cfour {
UHF-MP2 energy calculation
N
H 1 R
H 1 R 2 A
R=1.008
A=105.0
*ACES2(CALC=MP2,BASIS=qz2p
MULT=2,REF=UHF
OCCUPATION=3-1-1-0/3-0-1-0
SCF_CONV=12
MEMORY=20000000)
}
energy('cfour')
clean()
clean_variables()
cfour {}
print(' <<< Translation of ZMAT to Psi4 format to Cfour >>>')
banner('UHF-MP2 energy calculation ')
molecule {
0 2
N
H 1 R
H 1 R 2 A
R=1.008
A=105.0
}
set {
cfour_CALC_level=MP2
cfour_BASIS=qz2p
cfour_REFerence=UHF
cfour_occupation [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
}
energy('cfour')
clean()
clean_variables()
cfour {}
print(' <<< Translation of ZMAT to Psi4 format to Cfour >>>')
banner('UHF-MP2 energy calculation ')
molecule {
0 2
N
H 1 R
H 1 R 2 A
R=1.008
A=105.0
}
set {
cfour_CALC_level=MP2
cfour_BASIS=qz2p
cfour_REFerence=UHF
cfour_occupation [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
}
energy('cfour')