[molpro-user] problems restarting a conical intersection optimization with a wfu-file

[Patrick.Koelle]

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:

_ Gradient Difference_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_
_ 0.0000000000 0.0000000000 0.0000000000_

and subsequently the Overlap is:

 _Overlap between normalized GD and DC: NaN_

my input is:

_***coin_opt6_6_5_3.wfu_
_memory,2000,m_
_file,2,coin_opt7_6_5_3.wfu_

_GPRINT,civector_

_BASIS=6-31G*_

_{multi;_
_Maxit,30;_
_occ,89; ! occ. MO, closed plus active space_
_closed,84; ! doubly occ. optimised orb_
_wf,174,1;_
_state,3;_
_CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1 !cpmcscf for
non-adiabatic couplings_
_CPMCSCF,GRAD,1.1,accu=1.0d-7,record=5101.1 !gradient for state 1_
_CPMCSCF,GRAD,2.1,accu=1.0d-7,record=5102.1 !gradient for state 2_
_canonical,2140.2;_
_}_

_{Force_
_SAMC,5100.1 !compute coupling matrix element_
_CONICAL,6100.1} !save information for optimization of conical
intersection_

_{Force_
_SAMC,5101.1 !compute gradient for state 1_
_CONICAL,6100.1} !save information for optimization of conical
intersection_

_{Force_
_SAMC,5102.1 !compute gradient for state 2_
_CONICAL,6100.1} !save information for optimization of conical
intersection_

_{optg,maxit=35,startcmd=multi,stepmax=0.03;_
_print,history;}_ 

Best regards

Patrick

 
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