[molpro-user] Recording spin-orbit wavefunction

[Peterson, Kirk]

Dear Veaceslav,

please note the correct syntax of the tranls directive in the manual - you need some actual numbers there.  But it you want to see the eigenvectors of all the SO eigenstates, you don’t want that directive anyway.  Instead, try     print,vls   (add ,hls if you want to see the SO matrix)

See section 44.6.1 of the manual (admittedly it’s a bit hidden for some reason).

regards,

-Kirk

On Jun 15, 2017, at 9:31 AM, Veacheslav <ep-silon at mail.ru<mailto:ep-silon at mail.ru>> wrote:

Dear Molpro users,

I am running a MRCI calculation followed by the spin-orbit calculation and would like to see the wavefunction of the SO. I am using the TRANLS card in order to record the wavefunction (see the input below), but nothing is printed in the output, neither in other files from the working directory.

Could you please help me with this problem?

Many thanks,
Veaceslav

***,Mo
memory,128,m
file,2,Mo_ion.wfu
gprint,basis,orbitals   ! this is optional: print the basis set and

dkho=2                 !DKH
symmetry xyz
geometry={             ! define the nuclear coordinates
Mo   0. 0. 0.
}

basis=cc-pVTZ-DK

{Multi;occ,14,9;closed,9,9;wf,37,1,1;State,5
}

{mrci;state,5,1,2,3,4,5;save,7001.1}

lsint

{mrci;hlsmat,ls,7001.1;
TRANLS,bra.file, ket.file, bra2ms, ket2ms, lsop}

---

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