Memory deallocation problem with RASSCF, running MOLCAS 6.3

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hello, I am attempting a RASSCF (I am effectively using it to get an SDCI wavefunction) on a system with no symmetry imposed. I would like the active space to contain 60 Ras3 orbitals, well above the limit of 35 set within the code. : I have increased the 35 limit to accommodate my calculation. It runs for 8 iterations and then crashes due to what seems to be a memory deallocation problem. : Here is the error: : grabit: MOLCASMEM is 4096 : MA failed to release the memory block for further use. : : Memory allocation map : --------------------- : : FldNam VarTyp ID Length iPos : - - - - - - - - - - - - - - - - - - - - - - - - - : IP_DUM REAL 0 1 30115154 : IP_IDUM INTE 1 1 30115167 : etc. etc. : - - - - - - - - - - - - - - - - - - - - - - - - - : The parameters of the last call to GetMem were: : Name =DENS_M : FldNam=LVEC : VarTyp=INTE : Key =FLUS : Length= 1 : iPos = 46451503 : : THANK YOU. : DK