[molpro-user] Wave Function Definition

Kirk Peterson kipeters at wsu.edu
Fri Apr 3 16:29:22 BST 2009


I took a look at your input and the error below is because you have an  
extra curly brace after your wf command.  Worse, however, is that this  
command is floating around all by itself - it needs to be associated  
with a program directive, e.g., {hf;wf,25,2,1}.  As I believe Fernando  
just posted, the ground states of the halogen oxides are doublet-Pi  
states, which are 2-fold degenerate in symmetry 2 and 3 in C2v (B1 and  
B2).  So your wf directive for ClO should be   wf,25,2,1 or wf, 
25,3,1.  In the case of BrO since you're using a 10-electron  
pseudopotential:  wf,33,2,1 or wf,33,3,1.

Also the basis sets  you are using are already in the Molpro basis set  

In the ClO case:


In the BrO case:


Last, since these are open-shell species, you'll need to use UCCSD(T)  
or RCCSD(T)     (I personally favor uccsd(t) ).  Note that both of  
these still use ROHF orbitals.

hope that helps,


On Apr 2, 2009, at 2:16 PM, Tyler Thompson wrote:

> Kirk,
> Thanks for your help and for getting back to me so quickly. I am  
> attaching the inputs for ClO and BrO and the output file from ClO.
> I have looked through the manual but the examples that were provided  
> were still unclear and I still seemed to get errors.
> Once again, thank you for your help. No one else in my research  
> group is working with molpro so I am learning it on  my own. Also,  
> besides the manual do you know of any other resources that might be  
> helpful for writing the input files for molpro?
> Thanks,
> Tyler
> On Thu, Apr 2, 2009 at 1:33 PM, Kirk Peterson <kipeters at wsu.edu>  
> wrote:
> Tyler,
> from this error it looks like you've got a different syntax  
> problem.  Could you send along your input?  In general the wf  
> command requires all the electrons (except for any that have been  
> replaced by an ECP).  You only need a closed or open directive if  
> the occupation is ambiguous.
> -Kirk
> PS - the manual has lots of examples :^)
> On Apr 2, 2009, at 11:56 AM, Tyler Thompson wrote:
>> I recently switched from Gaussian to Molpro for a number of  
>> calculations with ClO and BrO but have questions regarding the  
>> definition of the wave function. I am trying to calculate the  
>> optimized geometry and thermo data for the molecules.
>> For ClO, I defined the wave function as wf, 25,1,1 and 25,1,3 but  
>> received an error stating
>>  ? Error
>>  ? Input error
>>  ? The problem occurs in wfudef
>> I think the problem is with the number of electrons. Should this  
>> number refer to the total number of electrons in the molecule or  
>> only to the valance electrons? Also, do I need to define open or  
>> closed shells for this species?
>> Any help would be appreciated along with any examples that you can  
>> provide that way help me better learn this program.
>> Thanks,
>> Tyler Thompson
>> M.S. Energy Resources Engineering
>> Stanford University
>> tylert at stanford.edu
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
> <clo1.inp><clo1.out><bro1.inp>

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