RASSI

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear All : I am performing RASSI calculations for Nitrogen K-edge which are working nicely but when I do the same calculations for O k edge it gives following error?? : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : MOLCAS executing module RASSI with 256 MB of memory : at 14:02:57 Wed Oct 29 2014 : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : ******************************************************************************** : * * : * General data section * : * * : ******************************************************************************** : Specific data for JOBIPH file JOB001 : ------------------------------------- : Header from SEWARD: : ch3cn with water : Integrals generated by seward 4.2.0 , Wed Oct 29 13:01:47 2014 : CASSCF title (first line only): : acetonitrile [core] : STATE IRREP: 1 : SPIN MULTIPLICITY: 1 : ACTIVE ELECTRONS: 14 : MAX RAS1 HOLES: 1 : MAX RAS3 ELECTRONS: 1 : NR OF CONFIG: 50 : Specific data for JOBIPH file JOB002 : ------------------------------------- : Header from SEWARD: : ch3cn with water : Integrals generated by seward 4.2.0 , Wed Oct 29 13:01:47 2014 : CASSCF title (first line only): : acetonitrile [valence] : STATE IRREP: 1 : SPIN MULTIPLICITY: 1 : ACTIVE ELECTRONS: 14 : MAX RAS1 HOLES: 2 : MAX RAS3 ELECTRONS: 2 : NR OF CONFIG: 1275 : The following data are common to all the states: : ------------------------------------------------ : NR of irreps: 1 : Total No./Irrep : Irrep 1 : a : INACTIVE 9 9 : ACTIVE 14 14 : SECONDARY 167 167 : BASIS 190 190 : ( NOTE: Frozen counts as inactive, deleted as secondary.) : THIS IS A RASSCF WAVE FUNCTION. : THE CI EXPANSION TYPE IS:GENERAL : THE ACTIVE SPACE IS SUBDIVIDED INTO: : RAS1 1 1 : RAS2 6 6 : RAS3 7 7 : MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY. : (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator) : MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) : A Hamiltonian matrix over spin-free states will be computed. : EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED : SO coupling elements will be added. : EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED : MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: : MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) : Nr of states: 19 : State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 : JobIph: 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 44 45 46 47 48 49 50 1 2 3 4 5 6 7 8 9 10 11 12 : RASSI CANNOT CONTINUE. THE PROBLEM AT HAND : IS PROBABLY NOT SOLUBLE. THE TWO ORBITAL : SPACES ARE TOO DISSIMILAR. : LU PARTITIONING IS TROUBLESOME. DIAGONAL : ELEMENT NR. 10 IS TOO SMALL: : IN MATRIX CXA IT IS 1.0000000000000000 : IN MATRIX CYB IT IS 7.70499415675262586E-005 : EVEN AFTER OPTIMAL PIVOT-TRANSFORMATION. : --- Stop Module: rassi at Wed Oct 29 14:03:38 2014 /rc= _INTERNAL_ERROR_ --- : --- Module rassi spent 41 seconds : Some internal inconsistency of the code was detected : Non-zero return code - check program input/output : --- Stop Module: auto at Wed Oct 29 14:03:39 2014 /rc= _INTERNAL_ERROR_ --- : --- Module auto spent 1 hour and 1 minute :