[Molpro-user] {SPAM}? Spin orbit symmetry bug

[Alexander Mitrushchenkov]

Steven,

I was able to reproduce the error you found with latest molpro version 
(2008.1) and submitted a bug report. We will try to fix it as soon as 
possible. Which molpro version you were using? Please note that most probably 
we will not fix the bugs in the molpro versions earlier than 2006.1.

Best wishes,

Sasha

On Tuesday 19 August 2008 21:12:14 Steven Wrathmall wrote:
> Hi,
>
> I'm encountering some difficulties in the spin-orbit coupling part of
> a calculation. When I try to determine the energy eigenvalues for
> mixing between a doublet and quartet curve, with different symmetries,
> the the programs stalls at:
>
>    Spin-orbit matrix elements
>     ==========================
>
>   Wavefunction restored from record  3100.2  Symmetry=2  S=0.5  NSTATE=1
>   Wavefunction restored from record  3600.2  Symmetry=4  S=1.5  NSTATE=2
>
> My input is as follows:
>
>
> memory,250,M
> 	gprint,orbitals
>
> 	rlist=[15] ang
> 	a=0.0 deg
> 	rnh=1.035 ang
> 	rqh=rnh*(14/15)
> 	rqn=rnh*(1/15)
>
> do i=1,$#rlist
>
> 	d=rlist(i)
>
> 	geometry
> 		x,y
> 		q
> 		li,q,d
> 		h,q,rqh,li,a
> 		n,q,rqn,h,180,li,0
> 	end
>
> 	basis
>
> 	!  Q=1., SEFIT, DF, Ref 1; CPP: alpha=0.1915;delta=0.831;ncut=1.
> 	ECP,Li,2,2,1;
> 	1; 2,1.000000,0.000000;
> 	1; 2,1.276000,7.180;
> !	1; 2,1.276000,5.786000;
> 	1; 2,1.607000,-1.065000;
> 	1; 2,1.276000,-2.130;
> !	1; 2,0.000000,0.000000;
> !	1; 2,1.607000,2.1300;
> 	! References:
> 	! [1] P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem.
> Phys. Lett. 89, 418 (1982).
>
> 	!  (4s4p)/[2s2p]-Basissatz v. Ref A1 fuer PP. v. Ref A3
> 	s,Li,3.0473270,0.6035790,0.0691380,0.0265020;
> 	C,1.3,0.0065550,-0.1404010,0.6237560;
> 	p,Li,0.8371580,0.1719410,0.0520790,0.0191720;
> 	C,1.3,0.0435070,0.2296490,0.5629490;
> 	! References:
> 	! Unpublished:
> 	! [A1] J. Poppe
> 	! [A3] P. Fuentealba (1988)
>
> 	n=avtz;
> 	h=avtz;
> 	end
>
> 	cpp,init,1;
> 	li,1,0.1915,,,0.831;
>
> 	rhf;save,2100.2;occ,3,1,1,0;
>      orbprint,16;
> 	wf,8,4,2;
>
>      multi;start,2100.2;closed,1,0,0,0;occ,5,2,2,0;
>    	wf,9,1,1;state,2;
>    	wf,9,2,1;state,2;
>   	wf,9,3,1;state,2;
>    	wf,9,4,1;state,3;
>    	wf,9,2,3;state,2;
>   	wf,9,3,3;state,2;
>    	wf,9,4,3;state,2;
>
>      mult_1(i)=energy(1)
>      mult_2(i)=energy(2)
>      mult_3(i)=energy(3)
>      mult_4(i)=energy(4)
>      mult_5(i)=energy(5)
>      mult_6(i)=energy(6)
>      mult_7(i)=energy(7)
>      mult_8(i)=energy(8)
>      mult_9(i)=energy(9)
>      mult_10(i)=energy(10)
>      mult_11(i)=energy(11)
>      mult_12(i)=energy(12)
>      mult_13(i)=energy(13)
>      mult_14(i)=energy(14)
>      mult_15(i)=energy(15)
>
>
>
> table
> ,rlist
> ,mult_1
> ,mult_2
> ,mult_3
> ,mult_4
> ,mult_5
> ,mult_6
> ,mult_7,mult_8,mult_9,mult_10,mult_11,mult_12,mult_13,mult_14,mult_15
>    	sort,1;
>
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;
> 	wf,9,1,1;state,1;
> 	save,3000.2
> 	ci_1(i)=Energy(1);
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;
> 	maxiter,100,100;
> 	wf,9,2,1;state,1;
> 	save,3100.2
> 	ci_2(i)=Energy(1);
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;
> 	maxiter,100,100;
> 	wf,9,3,1;state,1;
> 	save,3200.2
> 	ci_3(i)=Energy(1);
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;
> 	wf,9,4,1;state,3;
> 	save,3300.2
> 	ci_4(i)=Energy(1);
> 	ci_5(i)=Energy(2);
> 	ci_6(i)=Energy(3);
>
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;
> 	maxiter,100,100;
> 	wf,9,2,3;state,1;
> 	save,3400.2
> 	ci_7(i)=Energy(1);
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;
> 	maxiter,100,100;
> 	wf,9,3,3;state,1;
> 	save,3500.2
> 	ci_8(i)=Energy(1);
> 	ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;
> 	wf,9,4,3;state,2;
> 	save,3600.2
> 	ci_9(i)=Energy(1);
> 	ci_10(i)=Energy(2);
>
>    	table,rlist,ci_1,ci_2,ci_3,ci_4,ci_5,ci_6,ci_7,ci_8,ci_9,ci_10
>    	sort,1;
>
> 	ci;
>      hlsmat,ecp,3000.2,3100.2,3200.2,3300.2;
>      print,vls=0,hls=0;
>
> 	ci;
> 	 hlsmat,ecp,3400.2,3500.2,3600.2;
>      print,vls=0,hls=0;
>
> 	ci;
> 	 hlsmat,ecp,3300.2,3600.2;
>      print,vls=0,hls=0;
>
> 	ci;
> 	 hlsmat,ecp,3200.2,3500.2;
>      print,vls=0,hls=0;
>
> 	ci;
> 	 hlsmat,ecp,3100.2,3400.2;
>      print,vls=0,hls=0;
>
> 	ci;
> 	 hlsmat,ecp,3100.2,3600.2;
>      print,vls=0,hls=0;
>
>   enddo
>
> It is the last CI procedure where it is failing. (The other spin-orbit
> CIs are test runs).
>
> Many thanks for your time and help with this matter.
>
> Best regards,
>
> Steven
>
> --------------------------------------------------------------
> Dr. Steven A. Wrathmall
> JILA
> University of Colorado, 440 UCB
> Boulder, CO  80309-0440
> Phone:  303-492-8089     Fax:  303-492-5235
> http://jilawww.colorado.edu/
>
> end



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi-échelles (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
-----------------------------------------