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</o:shapelayout></xml><![endif]--></head><body lang=EN-GB link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear Molpro users,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Does anyone know if it is possible to get several states from a fully variational VB wavefunction calculation. I have tried with water as a test case:<o:p></o:p></p><p class=MsoNormal>-------------INPUT-----------<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>hf<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>{multi<o:p></o:p></p><p class=MsoNormal>wf,10,1,0<o:p></o:p></p><p class=MsoNormal>state,2<o:p></o:p></p><p class=MsoNormal>locorb<o:p></o:p></p><p class=MsoNormal>}<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>{multi<o:p></o:p></p><p class=MsoNormal>wf,10,1,0<o:p></o:p></p><p class=MsoNormal>state,2<o:p></o:p></p><p class=MsoNormal>vb<o:p></o:p></p><p class=MsoNormal>}<o:p></o:p></p><p class=MsoNormal>------------------------------<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The calculation runs seemingly ok, but the energies of both the states from the VB calculation are identical (see output below)<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>--------OUPUT-------------<o:p></o:p></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of closed-shell orbitals: 1 ( 1 )<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of active orbitals: 6 ( 6 )<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of external orbitals: 34 ( 34 )<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> State symmetry 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of electrons: 8 Spin symmetry=Singlet Space symmetry=1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of states: 2<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of CSFs: 105 (225 determinants, 225 intermediate states)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'>1PROGRAM * CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson, D.L. Cooper (1996-2006)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of active electrons : 8<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> active orbitals : 6<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total spin : 0.0<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> State symmetry : 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> CI vector dump at record 3500.2<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Molecular orbitals read from record 2140.2 Type=MCSCF/LOCALIZED (state averaged)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Wavefunction dump at record 2141.2<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Weight factors for state symmetry 1: 0.50000 0.50000<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of orbital rotations: 244 ( 6 Core/Active 34 Core/Virtual 0 Active/Active 204 Active/Virtual)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of variables: 694<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 140 0 0 -76.05206612 -76.07266226 -0.02059614 0.15314356 0.00193678 0.00000000 0.81D+00 0.26<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 2 27 0 0 -76.08094348 -76.08230019 -0.00135672 0.04037377 0.00000422 0.00000000 0.13D+00 0.35<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 3 27 0 0 -76.08258017 -76.08264194 -0.00006177 0.01194359 0.00000761 0.00000000 0.23D-01 0.42<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 4 27 0 0 -76.08266110 -76.08266831 -0.00000722 0.00429805 0.00000304 0.00000000 0.76D-02 0.48<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 5 27 0 0 -76.08267124 -76.08267245 -0.00000121 0.00167699 0.00000131 0.00000000 0.33D-02 0.53<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 6 27 0 0 -76.08267295 -76.08267317 -0.00000021 0.00067493 0.00000054 0.00000000 0.14D-02 0.57<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 7 28 0 0 -76.08267326 -76.08267329 -0.00000004 0.00027557 0.00000022 0.00000000 0.62D-03 0.60<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.11D-03<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> CASVB -- summary of results :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> -----------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Spatial VB configurations<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> -------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Conf. => Orbitals<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 => 1 1 2 2 3 4 5 6<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of VB configurations : 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> VB structures : 2<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> VB determinants : 6<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> == Starting optimization - step 1 ========<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Energy-based optimization (Evb).<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Optimization algorithm: dFletch<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Maximum number of iterations: 50<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Spin basis: Kotani<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ===========================================<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Generate Kotani spin functions.<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Converged ... maximum update to coefficient: 0.258742D-07<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Final Evb : -76.0826733083<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Number of iterations used: 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> CASVB -- summary of results :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> -----------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> == Wavefunction summary - step 2 =========<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Orbital coefficients :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ----------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 2 3 4 5 6<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 -0.0911820 -0.2531360 -0.2289313 -0.3797013 0.2303814 -0.3799745<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 2 0.2444897 0.6787421 -0.4572484 0.6986149 0.8081230 0.3118124<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 3 -0.2445503 -0.6789103 0.8085066 -0.3119850 -0.4566062 -0.6986260<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 4 -0.9337670 -0.1135207 -0.2680998 0.2580340 0.2689622 0.2578063<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 5 -0.0096241 -0.0267182 -0.1119590 -0.4466633 0.0206513 0.0659489<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 6 0.0096069 0.0266703 0.0204725 -0.0658775 -0.1122727 0.4466551<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Overlap between orbitals :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> --------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 2 3 4 5 6<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 1 1.0000000 0.4615698 -0.0370216 0.0444443 0.0358089 0.0446562<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 2 0.4615698 1.0000000 -0.7673342 0.7629901 0.7661051 0.7630138<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 3 -0.0370216 -0.7673342 1.0000000 -0.5052765 -0.8681430 -0.6877886<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 4 0.0444443 0.7629901 -0.5052765 1.0000000 0.6871184 0.5877157<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 5 0.0358089 0.7661051 -0.8681430 0.6871184 1.0000000 0.5039956<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 6 0.0446562 0.7630138 -0.6877886 0.5877157 0.5039956 1.0000000<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Structure coefficients :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> -0.17019896 0.98540972<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Saving VB wavefunction to record : 3208.2<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Evb : -76.0826733083<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Chirgwin-Coulson weights of structures :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> ----------------------------------------<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> VB spin+space (norm 1.00000000) :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> -0.04226258 1.04226258<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> VB spin only (norm 118.92355302) :<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> 0.02896769 0.97103231<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of structure transformations : 2495<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of Hamiltonian applications : 1188<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of 2-electron density evaluations : 74<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of Hessian applications : 1077<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Total number of pure orbital Hessian applications : 455<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Approximate memory usage (8-byte words) : 10094<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> CASVB completed on 16-Jul-13 at 15:39:35 after 0.370 CPU seconds<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Results for state 1.1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> =====================<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF STATE 1.1 Energy </span><b><span style='font-size:12.0pt;font-family:"Courier New"'>-76.082673308319</span></b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Nuclear energy 8.90325418<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Kinetic energy 75.93525551<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> One electron energy -122.39794837<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Two electron energy 37.41202088<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Virial ratio 2.00194136<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000016 0.76955895<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Dipole moment /Debye 0.00000000 0.00000042 1.95589563<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Results for state 2.1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> =====================<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF STATE 2.1 Energy </span><b><span style='font-size:12.0pt;font-family:"Courier New"'>-76.082673308319</span></b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Nuclear energy 8.90325418<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Kinetic energy 75.93525551<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> One electron energy -122.39794837<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Two electron energy 37.41202088<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Virial ratio 2.00194136<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000016 0.76955895<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> Dipole moment /Debye 0.00000000 0.00000042 1.95589563<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> State-averaged charge density matrix saved on record 2141.2 (density set 1)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF expec <1.1|DMY|1.1> 0.000000164276 au = 0.000000417521 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF trans <2.1|DMY|1.1> 0.000000172427 au = 0.000000438236 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF expec <2.1|DMY|2.1> 0.000000164276 au = 0.000000417521 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF expec <1.1|DMZ|1.1> 0.769558945693 au = 1.955895625196 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF trans <2.1|DMZ|1.1> -0.552675809450 au = -1.404669783781 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'> !MCSCF expec <2.1|DMZ|2.1> 0.769558945693 au = 1.955895625196 Debye<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p><p class=MsoNormal>--------------------<o:p></o:p></p><p class=MsoNormal>The energies of the states in the preceding MO based MULTI are different and correct.<o:p></o:p></p><p class=MsoNormal>Any ideas what i’m doing wrong here?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks <o:p></o:p></p><p class=MsoNormal>Mike<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-bottom:solid windowtext 1.0pt;padding:0cm 0cm 1.0pt 0cm'><p class=MsoNormal style='border:none;padding:0cm'><o:p> </o:p></p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Dr. Mike Nix<o:p></o:p></p><p class=MsoNormal>Lecturer in Physical Chemistry<o:p></o:p></p><p class=MsoNormal>University of Leeds<o:p></o:p></p><p class=MsoNormal>LS2 9JT<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>+44(0)113 343 5960<o:p></o:p></p><p class=MsoNormal>m.g.nix@leeds.ac.uk<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>