[molpro-user] alaska gradient

[H. -J. Werner]

The reason is that you have frozen core orbitals in muli. This case
is only implemented in cadpac, and therefore generally contracted
bases cannot be used.
H.-J. Werner
On Mi, 12 Jan 2005, Liu X wrote:

>Dear user
>I use contracted basis in optg, so alaska gradients are default.
>Unfortunately, from the output we can see that the program use cadpac
>gradient instead. Why this happen? 
>
>INPUT
>-----------------------------------------------
>***,test 
>
>basis=avtz
>geometry=goem
>include,varable
>
>int
>hf;orbital,2100.2
>multi;core,5,2100.2;occ,24;closed,9;wf,39,1,1
>optg
>root,2;
>method,qsd;
>-------------------------------------------------
>OUTPUT
>----------------------------------------------------
>STARTING GEOMETRY OPTIMIZATION FOR MULTI
>
>CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05
>(ENERGY)
>MAX. NUMBER OF STEPS:          50
>
>*** Long output written to logfile /home/liuxj/7/ts.log ***
>
>
>GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>
>Please try with segmented basis set
>CURRENT STACK:      MAIN
>
>GA ERROR termxy
>
>GA ERROR ^@^@^@^@ 
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-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de