[molpro-user] (no subject)

[kamel alioua]

Dear all,
I try to calculate the lowest molecular states of the ion C + He
introducing the spin-orbit effect. The calculation ends normally but with
the following errors in the spin-orbit part of calculation.

Wavefunction restored from record  7001.2  Symmetry=2  S=0.5  NSTATE=1
 Wavefunction restored from record  7002.2  Symmetry=3  S=0.5  NSTATE=1
 Wavefunction restored from record  7003.2  Symmetry=1  S=0.5  NSTATE=1
 Wavefunction restored from record  7004.2  Symmetry=4  S=1.5  NSTATE=1
 >>> Fock matrix approximation error in all internal so:
  -1.74979534119323       (exact)   -1.71335587225703       (Fock matrix)
 Wavefunction restored from record  7005.2  Symmetry=2  S=1.5  NSTATE=1
 Wavefunction restored from record  7006.2  Symmetry=3  S=1.5  NSTATE=1
 >>> Fock matrix approximation error in all internal so:
  0.112029325583307       (exact)   0.112945740120860       (Fock matrix)
 >>> Fock matrix approximation error in all internal so:
   1.74979534287458       (exact)    1.72007949423373       (Fock matrix)
 >>> Fock matrix approximation error in all internal so:
 -0.112029393674862       (exact)  -0.112945801375447       (Fock matrix)
 >>> Fock matrix approximation error in all internal so:
 -1.545259911953058E-002  (exact)  -3.158478886621059E-004  (Fock matrix)
 >>> Fock matrix approximation error in all internal so:
  1.545259908477625E-002  (exact)   4.650727690528780E-004  (Fock matrix)

How to eliminate these errors?
Thank you in advance.

Here the used command:

{ci;option,hlstrans=0;print,HLS=1,VLS=1;hlsmat,ls,7001.2,7002.2,7003.2,7004.2,7005.2,7006.2}
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