Ceilidh ... Re: Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1

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

Dear Panwang,

The first thing that comes to mind is that the SOSCF converger in Firefly 8.0.1 is slightly modified. Could you try to specify

$MCSCF OLDSTL=.T. $END

to see if this gives you results equal to those obtained with FF 8.0.0 beta 38?

Kind regards,
Thom

On Wed Jan 15 '14 10:32am, Panwang Zhou wrote
---------------------------------------------
>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!

Wed Jan 15 '14 1:01pm

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