[molpro-user] ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD 8100.2 WHEN WRITING DENSITY/TRANSITION SET= 0

Thu Sep 27 10:23:43 BST 2012

Dear Dr. Adhikari,
could you please try if it works with the attached file citrdm.F? We have recently
fixed a similar problem in this file, which might be responsible also for your error.
Please copy this into Molpro/src/mrci and then do "make" in the base Molpro directory.
This file is already included in the "highly build" of 2012.1, which can be downloaded
from the Molpro Web page (but then you would need to reinstall the whole program). 
Best regards
Joachim Werner

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-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de

Am 27.09.2012 um 10:44 schrieb Dr. Satrajit Adhikari <pcsa at iacs.res.in>:

> 
> Hello,
> 
> We are calculating the non - adiabatic coupling term (NACT) by the DDR
> method among the electronic states and such calculation become possible
> up to the 10th excited state. When we are trying to calculate the same
> coupling between or among 11th or beyond 11th electronic states with
> lower states it gives the following error
> 
> ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    8100.2  WHEN WRITING
> DENSITY/TRANSITION SET= 0
> 
> GLOBAL ERROR fehler on processor   0
> 
> The input file is the following:
> 
> -------------------------------------
> 
> basis
> 
> s, NA , 547.6130, 82.06780, 17.69170, 17.54070, 3.793980, 0.906441,
> 0.501824, 0.0609458, 0.0244349, 0.008736, 0.00345
> c, 1.3, 0.0674911, 0.393505, 0.665605
> c, 4.6, -0.111937, 0.254654, 0.844417
> c, 7.8, -0.219660, 1.089120
> c, 9.9, 1.000000
> c, 10.10, 1.000000
> c, 11.11, 1.000000
> p, NA , 17.54070, 3.793980, 0.906441, 0.501824, 0.0609458, 0.0244349
> c, 1.3, 0.128233, 0.471533, 0.604273
> c, 4.5, 0.0090665, 0.997202
> c, 6.6, 1.000000
> d, NA, 0.1
> c,1.1 1.000000
> end
> 
> 
> 
> qs=3.7
> dr=0.0001
> 
> rho=0.0
> phi=0.0
> 
> qx=rho*cos(phi)
> qy=rho*sin(phi)
> 
> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
> y1=(1/sqrt(3.0d0))*qy
> z1=0.0d0
> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
> z2=0.0d0
> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
> z3=0.0d0
> 
> SYMMETRY, NOSYM
> 
> ORIENT, NOORIENT
> 
> geomtyp=xyz
> geometry= {
> 3
> This is the geometry input for Na3 in XYZ format
> na,x1,y1,z1
> na,x2,y2,z2
> na,x3,y3,z3
> }
> 
> uhf
> 
> {multi;occ,27; wf,33,1,1;state,20; orbital,2140.2}
> 
> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6000.2;
> dm,8000.2}
> 
> rho11=rho+dr
> phi=phi
> 
> qx=rho11*cos(phi)
> qy=rho11*sin(phi)
> 
> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
> y1=(1/sqrt(3.0d0))*qy
> z1=0.0d0
> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
> z2=0.0d0
> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
> z3=0.0d0
> 
> SYMMETRY, NOSYM
> 
> ORIENT, NOORIENT
> 
> geomtyp=xyz
> geometry= {
> 3
> This is the geometry input for Na3 in XYZ format
> na,x1,y1,z1
> na,x2,y2,z2
> na,x3,y3,z3
> }
> 
> 
> {multi;occ,27; wf,33,1,1;state,20; start,2140.2; orbital,2141.2}
> 
> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6001.2;}
> 
> {ci;trans,6000.2,6001.2;
> dm,8100.2}
> 
> rho11=rho-dr
> phi=phi
> 
> qx=rho11*cos(phi)
> qy=rho11*sin(phi)
> 
> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
> y1=(1/sqrt(3.0d0))*qy
> z1=0.0d0
> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
> z2=0.0d0
> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
> z3=0.0d0
> 
> SYMMETRY, NOSYM
> 
> ORIENT, NOORIENT
> 
> geomtyp=xyz
> geometry= {
> 3
> This is the geometry input for Na3 in XYZ format
> na,x1,y1,z1
> na,x2,y2,z2
> na,x3,y3,z3
> }
> 
> do aa=1,10
> {multi;occ,27; wf,33,1,1;state,20; start,2140.2; orbital,2142.2}
> 
> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6002.2;}
> 
> {ci;trans,6000.2,6002.2;
> dm,8200.2}
> 
> {ddr,dr,2140.2,2141.2,8100.2;
> state, 8.1,9.1}
> nacme1p=nacme
> 
> {ddr,-dr,2140.2,2142.2,8200.2;
> state, 8.1,9.1}
> nacme1m=nacme
> 
> {ddr,dr,2140.2,2141.2,8100.2;
> state,8.1,10.1}
> nacme2p=nacme
> 
> {ddr,-dr,2140.2,2142.2,8200.2;
> state,8.1,10.1}
> nacme2m=nacme
> 
> {ddr,dr,2140.2,2141.2,8100.2;
> state,9.1,10.1}
> nacme3p=nacme
> 
> {ddr,-dr,2140.2,2142.2,8200.2;
> state,9.1,10.1}
> nacme3m=nacme
> 
> {ddr,2*dr
> orbital,2140.2,2141.2,2142.2;
> density,8000.2,8100.2,8200.2;
> state,8.1,9.1}
> nacme2_1=nacme
> 
> {ddr,2*dr
> orbital,2140.2,2141.2,2142.2;
> density,8000.2,8100.2,8200.2;
> state,8.1,10.1}
> nacme2_2=nacme
> 
> {ddr,2*dr
> orbital,2140.2,2141.2,2142.2;
> density,8000.2,8100.2,8200.2;
> state,9.1,10.1}
> nacme2_3=nacme
> 
> nacmeav1=(nacme1p+nacme1m)*0.5
> nacmeav2=(nacme2p+nacme2m)*0.5
> nacmeav3=(nacme3p+nacme3m)*0.5
> 
> ---
> 
> Kindly suggest the possible solution of such problem.
> 
> With regards,
> Satrajit Adhikari
> 
> 
> -- 
> Professor
> Physical Chemistry Department
> I.A.C.S, Jadavpur - 700 032
> Office Ph. 03324733542 -ext:454
> Home   ph :03324257937
> 