[molpro-user] Calculating WF error

[Andy May]

Rana,

Did you run the input twice with different basis sets, as the message 
implies? Does it still fail if you add ',new' to the file directive, i.e.:

file,2,/scratch/rana/molpro/quin_r1.443_t90/quin_r1.443_t90.wfu,new

If the include files in your input contain basis directives this could 
also be a problem.

Best wishes,

Andy

On 28/03/11 18:24, Rana Zahdeh wrote:
> Dear Molpro users,
>
> Attached an input file for calculating the WF for one of the
> quinodimethane derivative and its coupling terms. When I run it I
> receive the following error massage:
>
> < 9.1| 9.1> = 1.000000 <10.1|10.1> = 1.000000 <11.1|11.1> = 1.000000
> <12.1|12.1> = 1.000000
> <13.1|13.1> = 1.000000 <14.1|14.1> = 1.000000 <15.1|15.1> = 1.000000
> <16.1|16.1> = 1.000000
> <17.1|17.1> = 1.000000 <18.1|18.1> = 1.000000 < 1.2| 1.2> = 1.000000 <
> 1.3| 2.2> = 1.000000
> < 2.3| 3.2> = 1.000000 < 3.3| 4.2> = 1.000000 < 4.3| 5.2> = 1.000000 <
> 5.3| 6.2> = 1.000000
> < 6.3| 7.2> = 1.000000 < 7.3| 8.2> = 1.000000 < 8.3| 9.2> = 1.000000 <
> 9.3|10.2> = 1.000000
> <10.3|11.2> = 1.000000 <11.3|12.2> = 1.000000 <12.3|13.2> = 1.000000 <
> 1.4|19.1> = 1.000000
> < 2.2|14.2> = 1.000000 < 3.2|15.2> = 1.000000 < 4.2|16.2> = 1.000000 <
> 5.2|17.2> = 1.000000
> < 6.2|18.2> = 1.000000 < 7.2|19.2> = 1.000000 < 2.4|20.1> = 1.000000 <
> 3.4|21.1> = 1.000000
>
> ?RECORD 2140.2 FOR DIABATIC ORBITALS CORRESPONDS TO DIFFERENT BASIS SET
>
> Will you please help me to know what is the problem?
>
> Thanks in advance.
>
> Kindest greetings,
> Rana.
>
>
>
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