[molpro-user] spin orbit error and compile error.

[Amit Sharma]

When running spin-orbit calculation for an atom I get the following error
for a particular basis set (def2-TZVP).

READM: TRYING TO READ BEYOND RECORD BOUNDARY:

RECORD     5551.4  EXTENSION= 1  OFFSET=          0.  ADDRESS=     4096.
LEN=         243  LENREST=          24


 Records on file 4


 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
PARENT  MPP_STATE

   1    5551               4096.      219.         df          0      0
  0      0

   2    7771               4315.      438.         df          0      0
  0      0

   3    5552               4753.      219.         df          0      0
  0      0

   4    7772               4972.      438.         df          0      0
  0      0

   5    5553               5410.      219.         df          0      0
  0      0

   6    7773               5629.      438.         df          0      0
  0      0



 GLOBAL ERROR fehler on processor   0


This error does not appear with dhf-TZVP basis. partial output attached.


My thought was that this is a bug so I tried to install the latest 2012
version (2012.1 patch level 32) but during compilation I get the following
error.



Rebuilding neci/depend

make[3]: Entering directory `/usr/local/molpro2012.1.32/Molpro/src/neci'

$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 proc_ptrs.F90

f951: internal compiler error: in gfc_typenode_for_spec, at
fortran/trans-types.c:907

Please submit a full bug report,

with preprocessed source if appropriate.

See <http://bugzilla.redhat.com/bugzilla> for instructions.

make[3]: *** [proc_ptrs.o] Error 1

make[3]: Target `targets' not remade because of errors.

make[3]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src/neci'

make[2]: *** [default] Error 2

make[2]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src/neci'

make[1]: *** [neci] Error 2

make[1]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src'

make: *** [src] Error 2


Can anyone please point to what I might be doing wrong in the spin-orbit
calculation and how do I fix the compile error.

Thanks

Amit


--------------------------------- output


Using customized tuning parameters: mindgm=7; mindgv=24; mindgc=1;
mindgr=1; noblas=0; minvec=7

 default implementation of scratch files=df


 ***,Rb


      !memory,5,M;

 gprint,orbitals,civector


      !gthresh,energy=1.d-8,coeff=1.d-8;


 geometry={Rb};



      !basis=sto-3g


      !basis=dhf-TZVP

 basis=def2-TZVP


 {hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}


 {multi;

  occ,2,2,2,0,2,0,0,0;

  frozen,0,0,0,0,0,0,0,0;

  closed,0,0,0,0,0,0,0,0;

  wf,9,1,1,state,1

  wf,9,2,1,state,1

  wf,9,3,1,state,1

  wf,9,5,1,state,1

 }



      ! ci with no-excitations to save casscf orbitals

 {ci;wf,9,1,1; noexc; save, 3011.1}

 {ci;wf,9,2,1; noexc; save, 3021.1}

 {ci;wf,9,3,1; noexc; save, 3031.1}

 {ci;wf,9,5,1; noexc; save, 3051.1}


 {ci;wf,9,1,1; save, 4011.1}

 {ci;wf,9,2,1; save, 4021.1}

 {ci;wf,9,3,1; save, 4031.1}

 {ci;wf,9,5,1; save, 4051.1}


 lsint



      ! determine so matrix


                                                           !{ci;
hlsmat,ls,3011.1,3021.1,3031.1,3051.1; option,matel=1;print,hls=0}

 {ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1; option,matel=1;print,hls=0}



 Variables initialized (778), CPU time= 0.01 sec

 Commands  initialized (547), CPU time= 0.01 sec, 516 directives.

 Default parameters read. Elapsed time= 0.06 sec


------------------------------------- spin orbit calculation


1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987



   ******************************

   *** Spin-orbit calculation ***

   ******************************



   Spin-orbit matrix elements

   ==========================


 Preparing effective Fock matrices

 Total X Y Z Fock matrices evaluated:     3    3    3


 Wavefunction restored from record  4011.1  Symmetry=1  S= 0.5  NSTATE=1

 Wavefunction restored from record  4021.1  Symmetry=2  S= 0.5  NSTATE=1

 Wavefunction restored from record  4031.1  Symmetry=3  S= 0.5  NSTATE=1

 Wavefunction restored from record  4051.1  Symmetry=5  S= 0.5  NSTATE=1


 Bra-wavefunction restored from record   4031.1

 Ket-wavefunction restored from record   4051.1



 Symmetry of spin-orbit operator:         7

 Symmetry of bra wavefunction:            3   S= 0.5  MS=-0.5

 Symmetry of ket wavefunction:            5   S= 0.5  MS= 0.5


 READM: TRYING TO READ BEYOND RECORD BOUNDARY:

 RECORD     5551.4  EXTENSION= 1  OFFSET=          0.  ADDRESS=     4096.
LEN=         243  LENREST=          24


 Records on file 4


 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
PARENT  MPP_STATE

   1    5551               4096.      219.         df          0      0
  0      0

   2    7771               4315.      438.         df          0      0
  0      0

   3    5552               4753.      219.         df          0      0
  0      0

   4    7772               4972.      438.         df          0      0
  0      0

   5    5553               5410.      219.         df          0      0
  0      0

   6    7773               5629.      438.         df          0      0
  0      0



 packet_write_wait: Connection to 130.108.150.21: Broken pipe
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