Problem with COs: Crystalline Orbitals
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Hello, i I tried to calculate the molecular orbitals: "Crystalline Orbitals (COs) - Canonical Orbitals". I have the fort.9 file ready with the following .d3 file :
NEWK
8 8
1 0
ORBITALS
Pd_Cu_Act
1
0
END
END
After some time, in outfile an error appears:
ERROR **** F90MAIN3 **** KEYWORD ORBITALS NOT ALLOWED
Could you help which problem is this? -
Don't forget END command after NEWK
Try this:
NEWK
8 8
1 0
END
ORBITALS
Pd_Cu_Act
1 0
END
END
