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Dear molpro-users,<br>again I have a question concerning wavefunctions. I'd like to use a MS-MR-CASPT2 wavefunction in the DDR-Routine, but as soon as I perform a gradient calculation, the wavefunction, stored via "save" changes. I'm not sure if this is intended, since also all information in the result-block changes with it, and I don't know, which wavefunction is the correct one. I'll put an example calculation at the end of this mail, that shows the different results after the CP-CASPT2-calculation with the same MS-CASPT2 analysis block in front of it. An additional line "save,6100.2;" would cause different results in a subsequent DDR-calculation, which is my ultimate problem, but I think it is connected with this, shorter to demonstrate effect.<br>The second question, if someone knows, which wavefunction is the correct one, would be how to store it, without being forced to either do, or not to do a gradient calculation, which would result in a waste of calculation time in both cases.<br>Thanks in advance, Sven<br><br>P.S.: The example calculation (molpro 2006):<br>__________________________________________<br>***Ethen<br>memory,100,m<br><br>BASIS<br>DEFAULT=6-31G*<br>END;<br><br>geomtyp=xyz<br>geometry={<br>Angstrom,NOORIENT,nosym;<br>6<br><br> C 0.822920 -0.033882 0.015023<br>C -0.876435 -0.065389 -0.030613<br>H 1.739927 -0.708451 0.415439<br>H 1.468778 0.797877 -0.390777<br>H -1.257397 1.044249 0.221520<br>H -0.888192 -1.109452 -0.343283<br>}<br><br>hf;<br><br>{multi;<br>Maxit,30;<br>occ,9;<br>closed,7;<br>state,3;<br>canorb,2140.2;<br>}<br><br>{ci;<br>occ,9<br>closed,7;<br>noexc;<br>state,3;<br>orbital,2140.2<br>}<br><br>{rs2,shift=0.3,maxiti=250,MIX=3;<br>state,3;<br>occ,9;<br>closed,7;<br>orbital,2140.2;<br>}<br><br>{rs2,shift=0.3,maxiti=250,MIX=3,root=1;<br>state,3;<br>occ,9;<br>closed,7;<br>orbital,2140.2;<br>}<br><br>FORCE<br>---<br>________________________________________<br>Output:<br><br>[...]<br>1PROGRAM * RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)<br>[...]<br> Heff Half Sum symmetrized<br> 1 2 3<br> 1 -78.1315905 -0.0099545 -0.0223860<br> 2 -0.0099545 -77.9659878 0.0027797<br> 3 -0.0223860 0.0027797 -77.9051637<br><br> MS-CASPT2 energies<br><br> STATE ENERGY MIXING COEFFICIENTS<br> 1 -78.1343342 0.9937 0.0572 0.0964<br> 2 -77.9656582 -0.0511 0.9966 -0.0647<br> 3 -77.9027495 -0.0997 0.0594 0.9932<br><br> *******************************************<br> * End of MS-CASPT2 analysis *<br> * Properties not yet implemented *<br> *******************************************<br>[...]<br> !RSPT2 STATE 1.1 ENERGY -78.131590484966<br> !RSPT2 STATE 1.1 DIPOLE MOMENT -0.00743787 0.06875973 -0.03829846<br>[...]<br>1PROGRAM * RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)<br>[...]<br> Heff Half Sum symmetrized<br> 1 2 3<br> 1 -78.1315905 -0.0099545 -0.0223860<br> 2 -0.0099545 -77.9659878 0.0027797<br> 3 -0.0223860 0.0027797 -77.9051637<br><br> MS-CASPT2 energies<br><br> STATE ENERGY MIXING COEFFICIENTS<br> 1 -78.1343342 0.9937 0.0572 0.0964<br> 2 -77.9656582 -0.0511 0.9966 -0.0647<br> 3 -77.9027495 -0.0997 0.0594 0.9932<br><br> Norm of Psi_mix recalculated 1.10323160<br><br> *******************************************<br> * End of MS-CASPT2 analysis *<br> * Properties not yet implemented *<br> *******************************************<br><br> Now solve CP-CASPT2 equations<br>[...]<br> !RSPT2 STATE 1.1 ENERGY -78.134334262310<br> !RSPT2 STATE 1.1 DIPOLE MOMENT -0.01240846 0.06598818 -0.03582002<br>[...]<br><br> </div></body>
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