rassi

Posted by I. Antol on September 19, 2001 at 17:52:55:

I tried to do rassi calculation for 3 singlet states of
benzocyclopropenyl anion. It chrashed! JobIph file
was from CASSCF calculation using 9 (6a' 3a") active
orbitals and 10 electrons. State symmetry was A'.
It is interesting that there was no problem with
neutral molecule and also with smaller cyclopropenyl
anion.
The input for anion is:

&RASSI &END
NROF jobiphs
1 3
1 2 3
End of input

Output:

SPECIFIC DATA FOR JOBIPH FILE JOB001
HEADER FROM SEWARD:
BCPA MP2/6-31+G* Cs
Integrals generated by seward 4.2.0 , Wed Sep 12 15:06:11 2001
CASSCF TITLE (FIRST LINE ONLY:)

STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 10
MAX RAS1 HOLES : 0
MAX RAS3 ELCTRNS: 0
NR OF CONFIG: 2688
IFONE : F
IFSHFT: F
IFHDIA: F
IFSO : F
NATO : F
THE FOLLOWING DATA ARE COMMON TO ALL THE STATES:

NR OF IRREPS: 2

Total No./irreducible representation
IRREP 1 2
INACTIVE 19 11 8
ACTIVE 9 6 3
SECONDARY 178 93 85
BASIS 206 110 96
( NOTE: Frozen counts as inactive, deleted as secondary.)
THIS IS A RASSCF WAVE FUNCTION.
THE ACTIVE SPACE IS SUBDIVIDED INTO:
RAS1 0 0 0
RAS2 9 6 3
RAS3 0 0 0

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)
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
MLTPL 1 1 (HermSing) MLTPL 1 2 (HermSing) MLTPL 1 3 (HermSing)
VELOCITY 1 (AntiSing) VELOCITY 2 (AntiSing) VELOCITY 3 (AntiSing)

Logical flags:
Initial default flags are:
PRSXY : F
PRORB : F
PRTRA : F
PRCI : F
IFONE : F
IFSHFT: F
IFHDIA: F
IFSO : F
NATO : F
RFPERT: F
Nr of states: 3
State: 1 2 3
JobIph: 1 1 1
Root nr: 1 2 3
The JobIph files are named:
1 JOB001

History of remarks
------------------

Calling history
---------------

last entry: TRACTL
TRACTL called by GTDMCTL
root: GTDMCTL

*** (S)-level message AIXRD004 ***
Premature abort while reading buffer from disk
Unit number = 30 Buffer length = 65536
Disk address = 134187116

--- Stop Module: /usr/local/chemistry/MOLCAS5/bin/rassi.exe at Thu Sep 13 08:59:56 GMT 2001 /rc= 16 --- ********************************************************

How to do this calculation properly?

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Comments:
: I tried to do rassi calculation for 3 singlet states of : benzocyclopropenyl anion. It chrashed! JobIph file : was from CASSCF calculation using 9 (6a' 3a") active : orbitals and 10 electrons. State symmetry was A'. : It is interesting that there was no problem with : neutral molecule and also with smaller cyclopropenyl : anion. : The input for anion is: : &RASSI &END : NROF jobiphs : 1 3 : 1 2 3 : End of input : Output: : SPECIFIC DATA FOR JOBIPH FILE JOB001 : HEADER FROM SEWARD: : BCPA MP2/6-31+G* Cs : Integrals generated by seward 4.2.0 , Wed Sep 12 15:06:11 2001 : CASSCF TITLE (FIRST LINE ONLY:) : : STATE IRREP: 1 : SPIN MULTIPLICITY: 1 : ACTIVE ELECTRONS: 10 : MAX RAS1 HOLES : 0 : MAX RAS3 ELCTRNS: 0 : NR OF CONFIG: 2688 : IFONE : F : IFSHFT: F : IFHDIA: F : IFSO : F : NATO : F : THE FOLLOWING DATA ARE COMMON TO ALL THE STATES: : NR OF IRREPS: 2 : Total No./irreducible representation : IRREP 1 2 : INACTIVE 19 11 8 : ACTIVE 9 6 3 : SECONDARY 178 93 85 : BASIS 206 110 96 : ( NOTE: Frozen counts as inactive, deleted as secondary.) : THIS IS A RASSCF WAVE FUNCTION. : THE ACTIVE SPACE IS SUBDIVIDED INTO: : RAS1 0 0 0 : RAS2 9 6 3 : RAS3 0 0 0 : 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) : MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: : MLTPL 1 1 (HermSing) MLTPL 1 2 (HermSing) MLTPL 1 3 (HermSing) : VELOCITY 1 (AntiSing) VELOCITY 2 (AntiSing) VELOCITY 3 (AntiSing) : Logical flags: : Initial default flags are: : PRSXY : F : PRORB : F : PRTRA : F : PRCI : F : IFONE : F : IFSHFT: F : IFHDIA: F : IFSO : F : NATO : F : RFPERT: F : Nr of states: 3 : State: 1 2 3 : JobIph: 1 1 1 : Root nr: 1 2 3 : The JobIph files are named: : 1 JOB001 : History of remarks : ------------------ : : Calling history : --------------- : last entry: TRACTL : TRACTL called by GTDMCTL : root: GTDMCTL : : *** (S)-level message AIXRD004 *** : Premature abort while reading buffer from disk : Unit number = 30 Buffer length = 65536 : Disk address = 134187116 : --- Stop Module: /usr/local/chemistry/MOLCAS5/bin/rassi.exe at Thu Sep 13 08:59:56 GMT 2001 /rc= 16 --- ******************************************************** : : How to do this calculation properly?