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

[Steven Wrathmall]

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 Unpublished: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

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