[molpro-user] error in CASPT2 calculation

Chen Hui chenh at yfaat.ch.huji.ac.il
Sun Dec 2 12:00:09 GMT 2007

Hi, Molpro-Users,
I encountered an error when I was using molpro2006 to do CASPT2 
calculation. The output is:
 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1       -2843.65168572
 ** ACML error: on entry to DSYEV  parameter number  8 had an illegal value

This error message appeared after I increased the memory assignment, 
before the output is:

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1       -2843.66569756

 Number of blocks in overlap matrix:     2   Smallest eigenvalue:  0.10D-01
 Number of N-2 electron functions:   10201
 Number of N-1 electron functions:  339768

 Number of internal configurations:               169884
 Number of singly external configurations:     101930400
 Number of doubly external configurations:     459060150
 Total number of contracted configurations:    561160434
 Total number of uncontracted configurations:27472536234

 Weight factors for SA-density in H0:    1.000000

 Using g3 option

 FIMAX=  0.10D+00  FXMAX=  0.53D-03  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=2

 Nuclear energy:                    4853.30173939
 Core energy:                      -4951.98885294
 Zeroth-order valence energy:       -141.24447341
 Zeroth-order total energy:         -239.93158695
 First-order energy:               -2603.73411061

 Using contracted singles

 Number of contracted N-1 electron functions:     120595
 Number of contracted internal configurations:       144

 Diagonal Coupling coefficients finished.               Storage:56512028 
words, CPU-Time:   1492.84 seconds.
 Energy denominators for pairs finished in 0 passes.    Storage: 7579466 
words, CPU-time:      0.02 seconds.

 A level shift of 1.00 is applied.

CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.06194494    -0.06194494 -2843.72764250    
-0.06194494    -3.10762919  0.62D-01  0.73D+00 26953.35
 insufficient memory available - require             1381725450  have
 the request was for real words


Is this problem due to the ACML library used? Could I use the molpro's 
own optimised lib to solve this?

Dr. Chen Hui
Department of Organic Chemistry
Hebrew University of Jerusalem
The Hebrew University, Givat Ram Campus
Jerusalem, 91904,Israel
Email: chenh at yfaat.ch.huji.ac.il
phone: 02 6585069
fax:   02 6584033

More information about the Molpro-user mailing list