*$Revision: 7.8 $ *performance test 905 *Responsible person: Per-Aake Malmqvist *Testing: SEWARD, RASSCF, CASPT2 2*H2O *Runtime: about 7 min. *------------------------------------------------------------------------------- >>export MOLCAS_MOLDEN=OFF >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT &SEWARD &END Pkthre 1.0D-11 Basis set O.ANO-L...4s3p2d1f. O1 .00000000 -2.00000000 .00000000 O2 .00000000 2.00000000 .00000000 End of basis Basis set H.ANO-L...3s2p1d. H1A 1.43354233 -2.00000000 .95295406 H1B -1.43354233 -2.00000000 .95295406 H2A 1.43354233 2.00000000 .95295406 H2B -1.43354233 2.00000000 .95295406 End of basis End of input *------------------------------------------------------------------------------- >>COPY $MOLCAS/Test/input/test905.InpOrb test905.InpOrb >>Link test905.InpOrb INPORB *------------------------------------------------------------------------------- >>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL &RASSCF &END Title A couple of water molecules Nactel 8 0 0 Spin 1 Inactive 6 Ras2 10 Lumorb LevShift 0.6D0 End of input *------------------------------------------------------------------------------- &CASPT2 &END Title A couple of water molecules MaxIterations 20 IPEA 0.0 Frozen 2 End of input *-------------------------------------------------------------------------------