Issue with spin in the WF card of dynamics calculation

[sasipreetham devarakonda]

Hi, molpro- community 

I performed AIMS for DMNA at neutral state with WF stating as wf,48,1,0,0 it ran successfully thanks to Molpro. 

Next I performed cationic state calculation with WF stating as wf,47,1,3,1 i got an error stating that 

 

Inconsistent input for SPIN (MS2):

 NELEC= 47 MS2=0 CHARGE= 1

 ? Error

 ? Wrong spin

 ? The problem occurs in get_wf 

Then i have taken spin as 1 - wf,47,1,1,1 same error persisted.

when i took spin as 2 for neutral state on WF card stating as wf,48,1,2,0

it recognised the spin was not possible. but in cationic state although i mentioned spin as 1 it is recognising as '0'.

Best,

Sasi