[molpro-user] MRCISD+Q calculations

Dawid das addiw7 at googlemail.com
Sat Mar 1 17:11:36 GMT 2014

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?


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,

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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