* $Revision: 7.8 $ *performance test 902 *Responsible person: Per-Aake Malmqvist *Testing: SEWARD, RASSCF, CASPT2 for C24 *Runtime: about 6.5 min. *------------------------------------------------------------------------------- * *C24: * * *------------------------------------------------------------------------------- >>export MOLCAS_MOLDEN=OFF >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT *------------------------------------------------------------------------------- &SEWARD &END Title C24 molecule Symmetry xy xz *------------------------------------------------------------------------------- Basis set C.ano-s...3s2p. C1 2.5554693883 0.6847359589 3.1247653684 C2 0.6847359589 2.5554693883 3.1247653684 C3 -1.8707334294 1.8707334294 3.1247653684 C4 3.8332040825 1.0271039383 0.8335941950 C5 1.0271039383 3.8332040825 0.8335941950 C6 -2.8061001442 2.8061001442 0.8335941950 End of basis *------------------------------------------------------------------------------- NOGUess End of input *------------------------------------------------------------------------------- >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL &SCF &END Title C24 molecule *Occupied * 18 18 17 18 charge 2 Iteration 45 End of input *------------------------------------------------------------------------------- &RASSCF &END Title C24 molecule. Symmetry 1 Spin 1 nActEl 2 0 0 Inactive 19 18 16 18 Ras2 0 1 0 1 LumOrb Iterations 50 50 End of input Levshft 0.50 *------------------------------------------------------------------------------- &CASPT2 &END Title C24 molecule Frozen 6 6 6 6 MaxIterations 50 End of input *-------------------------------------------------------------------------------