CASSCF calculation using ghost atom
I'm trying to perform a CAS(4, 4) calculation on my desired molecule using an aug-cc-pVDZ basis set for atoms (nuclei is present) and aug-cc-pCVQZ basis set for ghost atom (nuclei is absent), but I'm unable to perform that, as every time I try to do that, the following error pops up, " CISIZ2 ERROR, ISYM.gt.MAXSYM .or. ITYPE.gt.MTYP ISYM,ITYPE 1 1 MAXSYM,MTYP 0 30 \--- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed May 15 15:01:35 2024 Host name : \*\*\*\*\* Reason: ENFORCE PROG. INTERRUPT IN SUBR. CISIZ2 " Does anyone know how to resolve it? Please let me know. Following are my .mol and .dal files **_.mol file_** ATOMBASIS Atomtypes=3 Angstrom Charge=6.0 Atoms=6 Basis=aug-cc-pVDZ C -0.160027293 0.000000000 -1.201513165 C -1.316095986 -0.354690359 -0.503349165 C 0.996041400 0.354690359 -0.503349165 C -1.316095986 -0.354690359 0.892980835 C 0.996041400 0.354690359 0.892980835 C -0.160027293 0.000000000 1.591144835 Charge=1.0 Atoms=6 Basis=aug-cc-pVDZ H -2.215521092 -0.630640582 -1.046522165 H 1.895466507 0.630640582 -1.046522165 H -2.215521092 -0.630640582 1.436153835 H 1.895466507 0.630640582 1.436153835 H -0.160027293 0.000000000 2.677491835 H -0.160027293 0.000000000 -2.287860165 Charge=1.0 Atoms=1 Basis=aug-cc-pCVQZ Ghost X -0.133515705 0.011341708 0.194545578 **_.dal file_** \*\*DALTON INPUT .RUN PROPERTIES \*\*WAVE FUNCTIONS .HF .MCSCF \*CONFIGURATION INPUT .SPIN MULTIPLICITY 1 .SYMMETRY 1 .INACTIVE ORBITALS 6 4 5 3 1 0 0 0 .CAS SPACE 0 0 0 0 1 1 1 1 .ELECTRONS 4 \*\*PROPERTIES .SHIELD \*\*END OF DALTON INPUT
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