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

[Dr. Satrajit Adhikari]

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
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