[molpro-user] Bug?!!! Incorrect spin-orbit coupling values and scales linearly with the number of processors

[Ryan Zaari]

Dear all,

I would be grateful for a response or for others to let me know if they encounter the same error (input file included at the bottom).

I calculated the SiH2 spin orbit coupling for components (LSx, LSy, LSz) of the lowest energy singlet and triplet states.
|S Ms>  = |00> for singlet and |S Ms>=|1 -10,1> for triplet.

Now the problem occurs with the number of processors I use.  Below is the <00 | LSy | 1 1> output data for which I varied the number of processors and also included the lsint keyword or not:

# of processors		<00 | LSy | 1 1>, without lsint 			<00 | LSy | 1 1>, with lsint
	2					-44.7 cm-1							41.8 cm-1
	4					-138.9 cm-1							41.8 cm-1
	8					-327.5 cm-1							41.8 cm-1
	12					-516.2cm-1							41.8 cm-1

A plot of the number of processors vs. without lsint <00 | LSy | 1 1> produces an exact linear plot. 
This scaling of the spin-orbit coupling occurs for all 9 components of LSx, LSy, LSz between triplet and singlet states.
I have included the input file below.

Thanks,
Ryan Zaari





***,SiH2
memory,100,m

nosym
geomtyp=xyz
geometry={
Si          0.0000006195        0.0232176634       -0.0512652632;
H          -0.0000087894        0.8058770300        1.0930785117;
H          -0.0000084752       -1.4528938516        0.3355529707;
}

basis = TZVP

HF

{casscf
maxiter,40
occ,11
 closed,5
 wf,16,1,0;state,2;
 wf,16,1,2
 dynw,10
 cpmcscf,grad,1.1,ms2=0,record=5102.1
 cpmcscf,grad,1.1,ms2=2,record=5101.1
 }

!lsint

{mrci; maxiter, 100, 100; wf,16,1,0;noexc;save,4010.3}
{mrci; maxiter, 100, 100; wf,16,1,2;noexc;save,4030.3}


{mrci;TRANLS, 4010.3, 4030.3, 0, 2, LSY}

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140415/6dfba67e/attachment.html>