RASSI

Posted by ABID on July 27, 2014 at 17:33:30:

Dear All
I am performing some RASSI calculations, I have a very strange problem with my project output.
When I use the keyword LUMOrb in my calculations it gives a strange error of convergence, However if key word is removed then it gives very strange ground state configuration having excitation(Root 1 contains excitation) I found that if we use LUMOrb and calculations goes to end then root 1 is perfect.
Last part of my output when we use LUMORb is pasted here.

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 7 7
RAS2 0 0
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: 27

State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
JobIph: 1 1 1 1 1 1 1 2 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 13

State: 21 22 23 24 25 26 27
JobIph: 2 2 2 2 2 2 2
Root nr: 14 15 16 17 18 19 20
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 5.91218767720097147E-004
EVEN AFTER OPTIMAL PIVOT-TRANSFORMATION.
--- Stop Module: rassi at Sat Jul 26 19:26:22 2014 /rc= _INTERNAL_ERROR_ ---
--- Module rassi spent 35 seconds

Some internal inconsistency of the code was detected

Non-zero return code - check program input/output
--- Stop Module: auto at Sat Jul 26 19:26:23 2014 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 47 minutes and 44 seconds

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Comments:
: Dear All : I am performing some RASSI calculations, I have a very strange problem with my project output. : When I use the keyword LUMOrb in my calculations it gives a strange error of convergence, However if key word is removed then it gives very strange ground state configuration having excitation(Root 1 contains excitation) I found that if we use LUMOrb and calculations goes to end then root 1 is perfect. : Last part of my output when we use LUMORb is pasted here. : 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 7 7 : RAS2 0 0 : 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: 27 : State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 : JobIph: 1 1 1 1 1 1 1 2 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 13 : State: 21 22 23 24 25 26 27 : JobIph: 2 2 2 2 2 2 2 : Root nr: 14 15 16 17 18 19 20 : 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 5.91218767720097147E-004 : EVEN AFTER OPTIMAL PIVOT-TRANSFORMATION. : --- Stop Module: rassi at Sat Jul 26 19:26:22 2014 /rc= _INTERNAL_ERROR_ --- : --- Module rassi spent 35 seconds : Some internal inconsistency of the code was detected : Non-zero return code - check program input/output : --- Stop Module: auto at Sat Jul 26 19:26:23 2014 /rc= _INTERNAL_ERROR_ --- : --- Module auto spent 47 minutes and 44 seconds

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