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Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1

Panwang Zhou
pwzhou@gmail.com


Dear all,

Recently I try to optimize excited state geometry of a molecule with State-Averaged MCSCF using the following input file:

!   File created by MacMolPlt 7.4.3
!--------- One needs extra precision -------------------
$MOORTH NOSTF=.T. NOZERO=.T. SYMS=.T. SYMDEN=.T. SYMVEC=.T. $END
$DET CVGTOL=1D-7 $END
$TRANS CUTTRF=1D-12 $END
$MCSCF ACURCY=1D-7 ENGTOL=1.0D-12 $END
$MCSCF NTRACK=2 $END
!--------------------------------------------------------
$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=50 ICHARG=-1
   MULT=1 FSTINT=.T. GENCON=.T. INTTYP=HONDO NOSYM=1
   ICUT=11 ITOL=30 WIDE=.T. $END
$SYSTEM MWORDS=300 TIMLIM=60000.0 KDIAG=0 NOJAC=100 $END
$SCF DIRSCF=.T. FDIFF=.F. NCONV=8 $END
$P2P P2P=.T. DLB=.T. $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$MCSCF CISTEP=ALDET FULLNR=.F. SOSCF=.T. MAXIT=100 ISTATE=2 $END
$DET NCORE=49 NACT=14 NELS=16 NSTATE=6 WSTATE(1)=1,1 PURES=.T. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
$GUESS GUESS=MOREAD NORB=359 $END
$STATPT OPTTOL=1D-5 NSTEP=300 HSSEND=.T. $END
$FORCE NVIB=2 VIBSIZ=0.005 $END
$DATA
Title
C1
C           6.0  -2.6087103932  -1.4314769433   0.0000292048
C           6.0  -3.9204191980  -1.0434074131  -0.0001971732
C           6.0  -4.2977549172   0.3624062254  -0.0003897880
.....
--- OPTIMIZED MCSCF MO-S --- GENERATED AT 11:57:37 18-JAN-2013    
Title                                                                          
E(MCSCF)=     -719.6079219077, 11 ITERS, E(NUC)=  989.8338921639
$VEC  
1  1  2.80121665418580100D-06  1.80963473506224100D-05 -1.72772751620890100D-05  1.26171697312041000D-06 -1.05735486369750900D-09
................

The MOs are read from a previous converged SA2-MCSCF calculations with Firefly 8 Beta38.
Surprisingly, with Firefly 8.0.1, the following energys are obtained for the first cycle:

ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
  1    -719.607832495    -719.607832495  0.000021 6.846E-06  5   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
    ----------START APPROXIMATE SECOND ORDER MCSCF----------
  2    -719.549772183       0.058060312  0.012006 8.024E-03  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  3    -719.553559929      -0.003787747  0.003057 3.419E-03  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  4    -719.554053578      -0.000493649  0.001052 6.190E-04  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  5    -719.554137039      -0.000083461  0.000657 5.460E-04  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  6    -719.554182119      -0.000045079  0.000366 1.857E-04  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  7    -719.554198750      -0.000016631  0.000233 2.111E-04  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  8    -719.554209319      -0.000010569  0.000144 4.957E-05  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
  9    -719.554212371      -0.000003052  0.000081 1.474E-05  1   0.0000
   Warning:  state #   1 (#  1) may have been lost
   Warning:  state #   2 (#  6) may have been lost
   Warning:  remapping target state #   2 to converged CI state #   6
 10    -719.554213261      -0.000000890  0.000048 1.384E-06  1   0.0000
........

and the MCSCF energy will become difficult to converge and the optimization will stop after two cycles due to MSCSCF energy convergence problems.

Then I swith to Firefly 8, and the following results are obtained:

ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
  1    -719.607832495    -719.607832495  0.000021 6.846E-06  5   0.0000
    ----------START APPROXIMATE SECOND ORDER MCSCF----------
  2    -719.607832500      -0.000000005  0.000006 6.892E-09  1   0.0000
  3    -719.607832501      -0.000000002  0.000002 3.929E-09  1   0.0000
  4    -719.607832501       0.000000000  0.000001 4.392E-10  1   0.0000
  5    -719.607832501       0.000000000  0.000000 4.014E-10  1   0.0000
  6    -719.607832501       0.000000000  0.000000 2.758E-11  1   0.0000
  7    -719.607832501       0.000000000  0.000000 8.581E-12  1   0.0000
  8    -719.607832501       0.000000000  0.000000 5.537E-13  1   0.0000

         --------------------
         LAGRANGIAN CONVERGED
         --------------------

FINAL MCSCF ENERGY IS     -719.6078325015 AFTER   8 ITERATIONS

This is normal because I just increase convergence precision.

So, what changes have been done in Firefly 8.0.1 makes this problem and which result is correct?

Thanks in advance.

Best Regards!


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