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<pre>Hi,
I have a problem restarting a conical intersection optimization. When I read in a wfu-file from a former optimization for the optimization of a conical intersection the GD vector is set to zero:<br /><br /><em> Gradient Difference</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><em> 0.0000000000 0.0000000000 0.0000000000</em><br /><br />and subsequently the Overlap is:<br /><br /> <em>Overlap between normalized GD and DC: NaN</em><br /><br />my input is:<br /><br /><em>***coin_opt6_6_5_3.wfu</em><br /><em>memory,2000,m</em><br /><em>file,2,coin_opt7_6_5_3.wfu</em><br /><br /><em>GPRINT,civector</em><br /><br /><em>BASIS=6-31G*</em><br /><br /><em>{multi;</em><br /><em>Maxit,30;</em><br /><em>occ,89; ! occ. MO, closed plus active space</em><br /><em>closed,84; ! doubly occ. optimised orb</em><br /><em>wf,174,1;</em><br /><em>state,3;</em><br /><em>CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1 !cpmcscf for non-adiabatic couplings</em><br /><em>CPMCSCF,GRAD,1.1,accu=1.0d-7,record=5101.1 !gradient for state 1</em><br /><em>CPMCSCF,GRAD,2.1,accu=1.0d-7,record=5102.1 !gradient for state 2</em><br /><em>canonical,2140.2;</em><br /><em>}</em><br /><br /><em>{Force</em><br /><em>SAMC,5100.1 !compute coupling matrix element</em><br /><em>CONICAL,6100.1} !save information for optimization of conical intersection</em><br /><br /><em>{Force</em><br /><em>SAMC,5101.1 !compute gradient for state 1</em><br /><em>CONICAL,6100.1} !save information for optimization of conical intersection</em><br /><br /><em>{Force</em><br /><em>SAMC,5102.1 !compute gradient for state 2</em><br /><em>CONICAL,6100.1} !save information for optimization of conical intersection</em><br /><br /><em>{optg,maxit=35,startcmd=multi,stepmax=0.03;</em><br /><em>print,history;}</em> <br /><br /><em><br /></em>Best regards<br /><br />Patrick<em><br /><br /></em></pre>
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