[molpro-user] about the input of basis sets

[Andy May]

This is an input problem specifying the basis set, see:

http://www.molpro.net/pipermail/molpro-user/2010-March/003665.html

for details. Simply changing:

basis=
{spdfg,La,ECP28MWB_ANO;c;

to

basis={
spdfg,La,ECP28MWB_ANO;c;

should fix the problem.

BTW:

memory,12000,m

is 91552 MB of memory. The first input you gave easily ran with:

memory,120,m.

Please see:

http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html

for more details on memory.

Best wishes,

Andy

On 29/04/10 04:57, 迷阳 wrote:
> Hi-
> 
> Maybe it is just a naive question. Now I am running the calculation on
> Lao2 by molpro. As before I used lanl2dz basis set, and it worked fine.
> But when I change to other basis sets such as ECP28MWB_ANO, it can not
> run even a rhf calculation. Could you tell me what is happening behind
> these errors? And is there any special tricks to handle these basis sets?
>  
> Thank you.
>  
> input as
> ***,laO2 geometry optimization
>          memory,12000,m
>  
>          r=2.21 ang
>          a=67
>          geometry={La;
>                    O,  La,  r
>                    O,  La,  r,   O,   a}
>          basis=lanl2dz
>  
>          {rhf
>          occ,7,2,5,1
>          wf,27,1,3}
>  ---
> runs alright, output RHF-SCF=-180.33591428
> 
> input as
> ***,laO2 geometry optimization
> memory,12000,m
> 
> r=2.21 ang
> a=67
> geometry={La;
> O, La, r
> O, La, r, O, a}
> basis=
> {spdfg,La,ECP28MWB_ANO;c;
> spdf,o,avtz;c;}
> 
> rhf
> ---
> error as
> Unknown directive RHF-SCF for command MEMORY
> 
> GLOBAL ERROR checkinp on processor 0
> 
> and input
> ***,laO2 geometry optimization
> memory,12000,m
> 
> r=2.21 ang
> a=67
> geometry={La;
> O, La, r
> O, La, r, O, a}
> basis=
> {spdfg,La,ECP28MWB_ANO;c;
> spdf,o,avtz;c;}
> 
> {rhf
> occ,13,5,8,3
> wf,45,1,3}
> ---
> error
> No subdirectives defined for OCC
> 
> GLOBAL ERROR checkinp on processor 0
> 
> 
> 
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