[molpro-user] Zero buffer length in ccdiis during atomic quadrupole polarizability calculation

[Cong Wang]

Dear everyone,

  Hello,

  I try to calculate the quadrupole polarizability of Helium atom with
molpro 2009, receive an error message

 ? Error
 ? Zero buffer length in ccdiis
 ? The problem occurs in ccdiis_general

  (For molecular quadrupole polarizability, the calculation can be
normal terminated.) What is the reason for that and how to solve the
problem? Here is the input file

*****************
memory,100,m
geometry={
1         ! number of atoms
This is an example of geometry input for water with an XYZ file
He 0. 0. 0.
}
basis=vdz
hf
POLARIZABILITY,dm,qm
*****************

  Here is the end of output file

*********************
 !RHF STATE 1.1 Energy                 -2.855160477243
 Nuclear energy                         0.00000000
 One-electron energy                   -3.88202510
 Two-electron energy                    1.02686463
 Virial quotient                       -0.99999451
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000

 Starting polarizability calculation

 CPHF needed   2 iterations for  3 perturbations.  Total CPU time:    0.00 sec

                        Polarizability

           Operator   DMX             DMY             DMZ
            DMX     0.308708        0.000000        0.000000
            DMY     0.000000        0.308708        0.000000
            DMZ     0.000000        0.000000        0.308708

 Average        0.308708
 ? Error
 ? Zero buffer length in ccdiis
 ? The problem occurs in ccdiis_general
*********************

Thank you very much
Best regards
Cong Wang

Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND