[molpro-user] About Spin-orbit coulping calculation
Kirk Peterson
kipeters at wsu.edu
Tue May 22 16:35:05 BST 2012
Dear Limin,
just make sure you start your MCSCF calculations using orbitals from the previous geometry, e.g., add "start,orbit-1" in your syntax below.
best regards,
Kirk
On May 22, 2012, at 3:08 AM, 郑利敏 wrote:
> 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}
>
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