[molpro-user] Consecutive MCSCF Calculations

[Joseph Lane]

Hi,

I'm having difficulty getting a calculation to converge at the MCSCF 
level. When I run a series of increasing MCSCF calculations the 
calculation appears to stall at the first step of the last MCSCF.
The system indicates that the program is still running at full pace but no 
progress is made (even after
several days for a calculation that should be finished in several 
minutes). I am using molpro 2002.6 on both Athlon and P4 linux boxes.

Here's the input:

***,OCS HF AVDZ
mem, 50,M
gprint,orbitals=6,civector
r1=1.157 ang
r2=1.561 ang
theta=180
geometry={C;
O,C,r1;
S,C,r2,O,theta}

basis=AVDZ

hf

MULTI;
OCC,11,4,4,0;
CLOSED,5,1,1;
WF,30,1,0;
Lquant,0;

MULTI;
OCC,11,4,4,0;
CLOSED,5,1,1;
WF,30,1,0;
State,2;
Lquant,0;

MULTI;
OCC,11,4,4,0;
CLOSED,5,1,1;
WF,30,1,0;
State,2;
Lquant,0;

MULTI;
OCC,11,4,4,0;
CLOSED,5,1,1;
WF,30,1,0;
State,2;
Lquant,0;

MULTI;
OCC,11,4,4,0;
CLOSED,5,1,1;
Save,ref=4000.2;
WF,30,1,0;
State,2;
Lquant,0;
WF,30,1,0;
State,1;
Lquant,2;
WF,30,2,0;
Lquant,1;
WF,30,3,0;
Lquant,1;



And the relevant output file:

  **********************************************************************************************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      21       10.74       600      500      700      
960      900      950      970     1000     1100     1400
                                         BASINP     VAR     GEOM    
ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T
                                          1410     1200     1210     
1080     1600      129     1650     1300     1700     1380
                                            V       H0       H01     
AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP
                                          1700(1)
                                          OPER

               2       7        0.56       700     1000     2100     
2140     2141     2142     2143
                                          GEOM     BASIS     RHF     
MCSCF    MCSCF    MCSCF    MCSCF

  PROGRAMS   *        TOTAL     MULTI     MULTI     MULTI     MULTI    
HF-SCF       INT
  CPU TIMES  *       438.24    107.62    121.52    104.56    101.47      
0.33      2.65
  REAL TIME  *       847.22 SEC
  DISK USED  *        95.82 MB
  **********************************************************************************************************************************

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. 
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


  Number of closed-shell orbitals:  7 (  5  1  1  0 )
  Number of active  orbitals:      12 (  6  3  3  0 )
  Number of external orbitals:     54 ( 24 12 12  6 )

  State symmetry 1

   State symmetry 1:     Projection for operator LZ       squared   value = 
0 0

  Number of electrons: 16    Spin symmetry=Singlet     Space symmetry=1
  Number of states:     2
  Number of CSFs:   18153

  State symmetry 2

   State symmetry 2:     Projection for operator LZ       squared   value = 
2

  Number of electrons: 16    Spin symmetry=Singlet     Space symmetry=1
  Number of states:     1
  Number of CSFs:   18153

  State symmetry 3

   State symmetry 3:     Projection for operator LZ       squared   value = 
1

  Number of electrons: 16    Spin symmetry=Singlet     Space symmetry=2
  Number of states:     1
  Number of CSFs:   17640

  State symmetry 4

   State symmetry 4:     Projection for operator LZ       squared   value = 
1

  Number of electrons: 16    Spin symmetry=Singlet     Space symmetry=3
  Number of states:     1
  Number of CSFs:   17640

  Storage for configuration lists 252476, coupling coefficients 301503, 
address lists1766202

  Molecular orbitals read from record     2143.2  Type=MCSCF/NATURAL (state 
averaged)

  EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 
1 2 2 1   1 1 1 2 2 1 1 1 2 1   1 1 1 2 1

  Wavefunction dump at record             2144.2

  Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 
(step length)

  Weight factors for state symmetry  1:    0.20000   0.20000
  Weight factors for state symmetry  2:    0.20000
  Weight factors for state symmetry  3:    0.20000
  Weight factors for state symmetry  4:    0.20000

  Eigenvalues of redundancy matrix
    1- 10    0.000000    0.000000    0.000000    0.000000    0.000000    
0.000000    0.000000    0.000000    0.000000    0.000000
   11- 20    0.000000    0.000000    0.000000    0.000000    0.000000    
0.000000    0.000000    0.000000    0.000000    0.000000
   21- 21    0.000000

  Number of orbital rotations      396     (  36 Core/Active  144 
Core/Virtual   0 Active/Active  216 Active/Virtual)
  Total number of variables   = 137034


  ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

Any help would be most appreciated.

Regards

Jo