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SACC Input

H2O+/cc-pVTZ ROHF-SA-CCSD(T) Energy, SACC_ANSATZ=COS-CC
O
H 1 R
H 1 R 2 A

R=1.84345
A=110.6

 *CFOUR(CALC=CCSD(T),MULT=2,CHARGE=+1,REF=ROHF 
UNITS=BOHR,BASIS=PVTZ,SCF_CONV=10,CC_CONV=10
OCCUPATION=3-1-1-0/2-1-1-0
QRHF_G=1,QRHF_O=1,QRHF_S=2
CC_PROGRAM=SACC
IRPSING=1
SACC_C=DENSITY
SACC_O=SEMICANSP
SACC_A=COS-CC)
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Page last modified on October 30, 2020, at 03:33 AM
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CFOUR is partially supported by the U.S. National Science Foundation.