[molpro-user] about the input of basis sets

[迷阳]

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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