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

Wed Aug 20 17:30:08 BST 2008

Dear Sasha,

I'm using the 2002 version of MOLPRO.

Many thanks,

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/

On 20 Aug 2008, at 05:05, Alexander Mitrushchenkov wrote:

> 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 Unpublished: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
> -----------------------------------------

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