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<div dir="ltr">Dear Molpro Users and Developers<br><br>I'm actually encountering a problem in performing optimization with state specific gradient including cpmcscf. If i well understand Molpro Manual, this need to include a CPMCSCF card in MCSCF group and use ALASKA gradient code (supposed to be the default)<br>I think i did this well:<br><br>***,Benzopyran lvtz m0 from tzvp_ff8_m0<br>memory,256,m<br>print,basis,orbitals,civector<br>file,2,opt_m0_p.orb<br>angstrom<br>geometry={<br> O 1.3386479151 0.2499265339 1.1131472650<br> C 0.6499269329 0.0480810420 -0.0369450521<br> ...<br> H 2.4512551180 -0.0836659930 -1.1693504673<br>}<br>cartesian<br>basis=vtz(d),h=vdz(p)<br>{mcscf<br>start,2143.2<br>closed,29<br>occ,40<br>wf,70,1,0;state,2<br>orbital,2143.2<br>cpmcscf,grad,1.1<br>}<br><br>GRADTYP=ALASKA<br>force<br>optg<br>---<br><br>Unfortunately this doesn't seem to work and get me this too relevant error lines in output:<br>VARIABLE ALASKA UNDEFINED, ASSUMING 0<br>...<br> GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS<br><br>This is showing the ALASKA gradinet code is note used here. I read somewhere (maybe in Manual) Alaska didn't work with frozen core but my core orbitals are not frozen, so i don't know where does it come from.<br><br>I know the same gradient can be computed using the rs2 program and that's probably what i will do in the end. But i would prefer to use this straight method than use rs2 code, as i will need to compute non-adiabatic coupling and optimize conical intersection.<br><br>Thank you for your help,<br>Best regards<br><br>Benjamin GONON<br> <br>CTMM Team<br>Institut Charles GERHARDT - CNRS 5253<br>Université Montpellier 2 - Bât.15 - CC 1501<br>Place Eugène Bataillon<br>34 095 Montpellier Cedex<br><br></div>
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