[molpro-user] About Spin-orbit coulping calculation

Tue May 22 11:08:03 BST 2012

Dear Molpro users,

I am trying to construct the potential energy curves(PEC) of IBr including spin orbit coupling effect using Molpro.2006. I carried out this via DO loop for selected radical grids. Sometimes, this job was interrupted or some errors were printed. So, I restarted this job from the r value, which was interrupted. Unforturnately, I found the calculated PEC was not smooth where r equals the restarted vulue.

Furthermore, I calculated the potential energy for each r geometry individually without DO loop. I found the PEC was not smooth and changed dramatically.

Question: How can I obtain the smooth PEC including spin orbit coupling effect without DO loop ?

Thanks very much in advance!

-limin

My input files are as follows:
##########################################################################3
1) with Do loop
memory,500,m
file,2,IBr_61_08
gprint,orbitals,civector
text, IBr
!----------------------------------------
! Files where to store and read the orbitals and weights
!----------------------------------------
basis={
ECP,Br,ECP10MDF,
spdf,Br,AVTZ-PP,
ECP,I,ecp28MDF,
SPDF,I,AVTZ-PP}

orbit=2100.2-1.0
wei=7100.2-0.0

angs=0.5291772108

!----------------------------------------
! Description of coordinates
!----------------------------------------

r=[ 9.0,8.8,8.6,8.4,8.2,8.0,7.8,7.6,7.4,7.2,7.0,6.8,6.6,6.4,6.2,6.0,5.8,5.6,5.4,5.2,5.0,4.8,4.6,4.4,4.2,4.0,3.8,3.4 ] bohr

do j=1,#r
   geomtyp=xyz
   orient,noorient;
   geometry={
             2 ! number of atoms
             Geometry input for IBr in cartesian coordinates
             I,0.0001*angs,0.0,0.0
             Br,0.0001*angs,r(j)*angs,0.0
             }

orbit=orbit+1
wei=wei+1
!!
! HF Calculations
!!

{hf;wf,50,1,0;orbital,orbit;}

!!
! MCSCF Calculations
!!

{multi;wf,50,1,0;state,10;wf,50,1,2;state,6;wf,50,2,0;state,7;wf,50,2,2;state,7;orbital,orbit;}

if(status.lt.0)then
   {multi;maxiter,50;wf,50,1,0;state,10;wf,50,1,2;state,6;wf,50,2,0;state,7;wf,50,2,2;state,7;orbital,orbit;}
endif
table,'SCF1Ap',r(j),energy(1),energy(2),energy(3),energy(4),energy(5),energy(6),energy(7),energy(8),energy(9),energy(10)
table,'SCF3Ap',r(j),energy(11),energy(12),energy(13),energy(14),energy(15),energy(16)
table,'SCF1App',r(j),energy(17),energy(18),energy(19),energy(20),energy(21),energy(22),energy(23)
table,'SCF3App',r(j),energy(24),energy(25),energy(26),energy(27),energy(28),energy(29),energy(30)

{ci,nocheck;noexc;maxiter,32,600;wf,50,1,0;state,10;orbit,,ignore_error;save,3000.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
en(8)=energd(8)
en(9)=energd(9)
en(10)=energd(10)
table,'SRCI1Ap',R(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7),en(8),en(9),en(10)

{ci,nocheck;noexc;maxiter,32,600;wf,50,1,2;state,6;orbit,,ignore_error;save,3001.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
table,'SRCI3Ap',r(j),en(1),en(2),en(3),en(4),en(5),en(6)

{ci,nocheck;noexc;maxiter,32,600;pspace,1.2;wf,50,2,0;state,7;orbit,,ignore_error;save,3002.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
table,'SRCI1App',r(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7)

{ci,nocheck;noexc;maxiter,32,600;pspace,1.2;wf,50,2,2;state,7;orbit,,ignore_error;save,3003.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
table,'SRCI3App',r(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7)

{ci;print,hls=2,vls=0;options,hlstrans=0,matel=1;
hlsmat,ecpls,3000.2,3001.2,3002.2,3003.2}

enddo

##################################################################################################
2) without do loop
memory,500,m
file,2,IBr_61_08_02
gprint,orbitals,civector
text, IBr
!----------------------------------------
! Files where to store and read the orbitals and weights
!----------------------------------------
basis={
ECP,Br,ECP10MDF,
spdf,Br,AVTZ-PP,
ECP,I,ecp28MDF,
SPDF,I,AVTZ-PP}

angs=0.5291772108

!----------------------------------------
! Description of coordinates
!----------------------------------------

   geomtyp=xyz
   orient,noorient;
   geometry={
             2 ! number of atoms
             Geometry input for IBr in cartesian coordinates
             I,0.0001*angs,0.0,0.0
             Br,0.0001*angs,8.8*angs,0.0
             }

!!
! HF Calculations
!!

{hf;wf,50,1,0;orbital,orbit;}

!!
! MCSCF Calculations
!!

{multi;wf,50,1,0;state,10;wf,50,1,2;state,6;wf,50,2,0;state,7;wf,50,2,2;state,7;orbital,orbit;}

if(status.lt.0)then
   {multi;maxiter,50;wf,50,1,0;state,10;wf,50,1,2;state,6;wf,50,2,0;state,7;wf,50,2,2;state,7;orbital,orbit;}
endif
table,'SCF1Ap',r(j),energy(1),energy(2),energy(3),energy(4),energy(5),energy(6),energy(7),energy(8),energy(9),energy(10)
table,'SCF3Ap',r(j),energy(11),energy(12),energy(13),energy(14),energy(15),energy(16)
table,'SCF1App',r(j),energy(17),energy(18),energy(19),energy(20),energy(21),energy(22),energy(23)
table,'SCF3App',r(j),energy(24),energy(25),energy(26),energy(27),energy(28),energy(29),energy(30)

{ci,nocheck;noexc;maxiter,32,600;wf,50,1,0;state,10;orbit,,ignore_error;save,3000.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
en(8)=energd(8)
en(9)=energd(9)
en(10)=energd(10)
table,'SRCI1Ap',R(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7),en(8),en(9),en(10)

{ci,nocheck;noexc;maxiter,32,600;wf,50,1,2;state,6;orbit,,ignore_error;save,3001.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
table,'SRCI3Ap',r(j),en(1),en(2),en(3),en(4),en(5),en(6)

{ci,nocheck;noexc;maxiter,32,600;pspace,1.2;wf,50,2,0;state,7;orbit,,ignore_error;save,3002.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
table,'SRCI1App',r(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7)

{ci,nocheck;noexc;maxiter,32,600;pspace,1.2;wf,50,2,2;state,7;orbit,,ignore_error;save,3003.2;}
en(1)=energd(1)
en(2)=energd(2)
en(3)=energd(3)
en(4)=energd(4)
en(5)=energd(5)
en(6)=energd(6)
en(7)=energd(7)
table,'SRCI3App',r(j),en(1),en(2),en(3),en(4),en(5),en(6),en(7)

{ci;print,hls=2,vls=0;options,hlstrans=0,matel=1;
hlsmat,ecpls,3000.2,3001.2,3002.2,3003.2}