# Re: Help me to solve the problem

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Posted by Wang on May 30, 2009 at 13:12:47:

In Reply to: Re: Help me to solve the problem posted by Valera Veryazov on May 30, 2009 at 08:27:01:

Hi,
I have another problem which looks like this proble.
The input file is:

&SEWARD &END
Title
the calculation of dcmp-
Basis set
H.ANO-S...2s.
H1 1.41372400 0.99237100 0.81660000 Angstrom
H2 1.47113500 -2.06011400 1.10211600 Angstrom
H3 -1.98769100 -2.26529200 1.21593400 Angstrom
H4 -0.86592700 1.04440200 0.84693400 Angstrom
H5 -2.42477600 2.95978100 0.23927000 Angstrom
H6 -5.92041700 2.16183400 -0.60244200 Angstrom
H7 -4.87718100 3.38829200 -0.07343700 Angstrom
H8 -1.36273200 -2.01871100 -1.45286400 Angstrom
H9 -0.39832500 -3.11870000 -0.41788300 Angstrom
H10 2.19465600 -1.07099000 -1.59433400 Angstrom
H11 0.31202600 -0.19398600 -1.01736900 Angstrom
H12 1.62378500 0.15917900 2.38439600 Angstrom
H13 4.29440200 2.49830200 0.66051400 Angstrom
End of basis
Basis set
C.ANO-S...3s2p1d.
C1 1.77697500 0.06061000 1.29241300 Angstrom
C2 0.94262400 -1.12709400 0.82259700 Angstrom
C3 -1.36316900 -1.52824700 0.68997200 Angstrom
C4 -1.88441800 0.89250000 0.48624400 Angstrom
C5 -2.74355500 1.91828800 0.17334900 Angstrom
C6 -4.05918500 1.53438700 -0.23644900 Angstrom
C7 -3.58915800 -0.75182800 -0.08022100 Angstrom
C8 0.56595800 -1.21767500 -0.66761000 Angstrom
C9 -0.70270600 -2.06905600 -0.57528900 Angstrom
End of basis
Basis set
O.ANO-S...3s2p1d.
O1 5.30784200 0.39698800 -0.23276800 Angstrom
O2 3.51313700 2.25426400 0.14211600 Angstrom
O3 3.15734900 -0.14510900 1.06095700 Angstrom
O4 -0.33163500 -1.06065500 1.52941000 Angstrom
O5 -3.87291600 -1.94227300 -0.19927000 Angstrom
O6 1.52872900 -1.81110400 -1.48450000 Angstrom
O7 2.89769500 0.38273300 -1.47564700 Angstrom
End of basis
Basis set
N.ANO-S...3s2p1d.
N1 -2.28484100 -0.39702100 0.37306900 Angstrom
N2 -4.96818400 2.52275800 -0.59876200 Angstrom
N3 -4.47217200 0.28306800 -0.34318900 Angstrom
End of basis
Basis set
P.ANO-S...4s3p1d.
P1 3.82279400 0.65279600 -0.28517900 Angstrom
End of basis
End of input
&GUESSORB &END
End of Input
&SCF &END
Title
The scf calculation
charge
-1
End of input
!cp \$Project.ScfOrb \$Project.InpOrb
!ln -s \$Project.InpOrb INPORB

&RASSCF &END
Title
the sa-rasscf calculation
Spin
1
Symmetry
1
Nactel
16 0 0
Inactive
59
Ras2
13
Frozen
23
Iterations
200, 200
Ciroot
1 1
1
THRS
1.0e-04, 1.0e-02, 1.0e-02
Lumorb
End of input
!cp \$Project.JobIph \$Project.JobOld

!ln -fs \$Project.Job001 JOBIPH
&RASSCF &END
Title
the sa-rasscf calculation
Spin
1
Symmetry
1
JOBIPH
CIRESTART
Nactel
16 0 0
Inactive
59
Ras2
13
Frozen
23
Iterations
200, 200
Ciroot
1 2
2
THRS
1.0e-06, 1.0e-03, 1.0e-03
End of input
!ln -fs \$Project.JobMix001 JOBMIX
&CASPT2 &END
Title
the ms-caspt2 calculaton
IMAGINARY
0.2
IPEAshift
0.25
MAXITER
150
*THRESHOLDS
*1.0d-10, 1.0d-08
End of input

When it run to the second RASSCF problem, molcas stoped. The problem is

Input orbitals:
---------------

The MO-coefficients are taken from the file JOBOLD
title:the sa-rasscf calculation
The CI-coefficients are taken from the file JOBOLD

************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************

RASSCF iterations: Energy and convergence statistics
----------------------------------------------------

Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min)
iter iter root energy change element value param shift minimum type update CPU
*******************************************************************************
*******************************************************************************
*** ***
*** ***
*** Location: AixRd ***
*** File: JOBOLD ***
*** ***
*** ***
*** Premature abort while reading buffer from disk: ***
*** Condition: rc != LenBuf ***
*** Actual : 0!= 3435432 ***
*** ***
*** ***
*******************************************************************************
*******************************************************************************
--- Stop Module: rasscf at Sat May 30 18:34:08 CST 2009 /rc= 97 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Sat May 30 18:34:08 CST 2009 /rc=97 ---

Could you tell me how to overcome this problem?

Thank you very very much! Send my best wishes to you!

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if B is 1s22s22p1, what is Li?

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