[molpro-user] MRCISD+Q calculations

[Kirk Peterson]

Dawid,

typically I save stuff like this to records 4000 and above on file 2.  Something like:

1st CI:
ci;wf,35,2,1;save,4100.2

2nd CI:
ci;wf,35,3,1;save,4200.2

transition moment:
ci;trans,4100.2,4200.2

-Kirk

On Mar 1, 2014, at 9:11 AM, Dawid das <addiw7 at googlemail.com> wrote:

> Alright, I have finally managed to run those casscf and mrci calculations.
> But how can I calculate transition moments (oscillatory strength) for those mrci wave functions?
> 
> http://www.molpro.net/info/2012.1/examples/h2op_mrci_trans.com
> 
> In the example above I need to specify the records where my wave functions are, right?
> So, how do I know numbers of records?
> What I want to do here is to calculate transition moments or oscillatory strengths for
> transitions between states 1-2, 1-3, 1-4 and 1-5.
> How do I do it?
> 
> Best wishes,
> Dawid
> 
> 
> 2014-02-18 15:38 GMT+01:00 Dawid das <addiw7 at googlemail.com>:
> I discovered that I am able to perform HF geometry optimization or CCSD energy calculations.
> But when I use mrci command I got an error like above. Any idea what can cause it?
> 
> Best wishes.
> 
> 
> 2014-02-18 10:27 GMT+01:00 Dawid das <addiw7 at googlemail.com>:
> 
> 
> 
> 
> 
> Kirk Peterson kipeters at wsu.edu:
> 
> Not sure what you mean by restricting the MRCI to just singles and doubles.  Do you mean singles and doubles from a HF reference of 5 orbitals/10 electrons into just 5 virtuals? In Molpro you can't restrict the number of virtuals you use for correlation in the MRCI.  Could you describe more closely what you would like to do here?  
> 
> 
> What I meant here is that I have 10 pi electrons on 5 doubly occupied orbitals. Now I want only 5 occupied and 5 lowest lying virtual orbitals to be active, that means  the occupation number is more or equal to 0 and less or equal to 2. All of other occupied orbitals are to stay doubly occupied. All of other virtual orbitals are to stay not occupied.
> Now I was trying to achieve it on a smaller system with 6x6 complete active space, that means 3 doubly occupied orbitals and 3 virtual oribtals. There are 22 doubly occupied orbitals all together. I attached my input and output files. There is obviously something wrong. It looks like problem with queuing system to me. Nevertheless I'd like you to take a look at my input. I did not specify the active space in mrci command block because it will be taken from the last command block, right?
> 
> 
> Thank you!
> 
> Dawid
> 
> 
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