! ! Average DF for the 3d(5) configuration of MnO6 cluster + COSCI ! **DIRAC .TITLE MnO6 Cluster with old UW PCs Bare Start .ANALYZE .WAVE F **GENERAL **INTEGRALS *TWOINT .SOFOCK .SCREEN 1.0D-14 **HAMILTONIAN .X2C **WAVE FUNCTIONS .SCF .RESOLVE *SCF .CLOSED SHELL 36 42 .OPEN SHELL 1 5/10, 0 !.BNC_FORCE .INTFLG 1 1 0 .MAXITR 10 .EVCCNV 5.0E-8 1.0e-7 .ITRINT 0 0 !.CNVINT !0.001 0.000001 ! keep the default value ... .OPENFAC 1.00 *RESOLVE .SCHEME 4 .INTFLG 1 1 0 .SCREEN -1.0d-14 .PRINT 1 *END OF &GOSCIP IPRNT=5 &end &POPAN SELPOP=0.000 &end