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Conical Interaction Optimization Problem

Panwang Zhou
pwzhou@gmail.com

Dear all,

When I using Firefly 8 rc33 to locate the conical interaction of retinal between S0 and S1 with MCSCF(12,12) using the following input:

\$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=100 ICHARG=1
MULT=1 FSTINT=.T. GENCON=.T. D5=.T. NOSYM=1 COORD=ZMT
WIDE=.T. \$END
! Extra precision for SA gradients
!-----------------------------------------------------
\$CONTRL INTTYP=HONDO ICUT=11 \$END
\$MOORTH NOSTF=.T. NOZERO=.T. SYMS=.T. SYMDEN=.T.
SYMVEC=.T. \$END
\$DET CVGTOL=1D-7 \$END
\$TRANS CUTTRF=1D-13 \$END
\$MCSCF ACURCY=1D-7 ENGTOL=1.0D-12 \$END
\$MCSCF NTRACK=2 \$END
!-----------------------------------------------------
\$SYSTEM MWORDS=300 KDIAG=0 NOJAC=100 \$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=1 \$END
\$DET NCORE=72 NACT=12 NELS=12 NSTATE=6 WSTATE(1)=1,1 \$END
\$BASIS EXTFIL=.T. GBASIS=cc-pVDZ \$END
\$GUESS GUESS=MOREAD NORB=465 \$END
\$MCAVER JSTATE=2 CONIC=2 TARGET=MIXED \$END
\$STATPT NSTEP=200 METHOD=CONIC \$END
\$CONIC SHIFT0=1D-2 SHIFT=1D-3 \$END
\$TRACK TOL=1.4 UPDATE=.T. \$END

After 62 cycles, the firefly hang for over 4 days, no update to output file and firefly is stilling running, due to large size of output file, I haven't attached it and only paste the last lines in the following. It seems that everything is OK but the program said "THE NEXT PREDICTED SET OF COORDINATES FOLLOWS.  THEIR ENERGY AND GRADIENT IS UNKNOWN". What is the reason for this and how to fix it? Is it a bug for the hang of firefly?

B.T.W. As the google cannot be used in these days in my country, I haven't search this in this discussion club.

Norm(a2)     =    0.1571709195    Norm(b2)     =    0.0059238652
Norm(a1)     =    0.1577489750    Norm(b1)     =    0.0056646555

Alpha(a2,b2) =   -0.7350671692    Alpha(a1,b1) =   -0.7077329021
Alpha(a1,a2) =    0.9998891396    Alpha(b1,b2) =    0.9366883833
Alpha(a1,b2) =   -0.7344442005    Alpha(a2,b1) =   -0.7095897780

Lambda 1     =    0.4723572074    Lambda 2     =    0.4778161661
Lambda sc    =    0.4778108999    Lambda       =    0.4778108999

DELTA ENERGY IS         0.000997824766

NSERCH= 62     ENERGY=    -829.1444838

-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
--------------------------------------------------------------
1  C            6.0    -0.0005747     0.0000858    -0.0009105
2  C            6.0    -0.0001977    -0.0002411     0.0006072
3  C            6.0     0.0001430    -0.0002011     0.0005895
4  C            6.0    -0.0001807    -0.0000864     0.0004680
5  C            6.0     0.0005727    -0.0001515    -0.0003940
6  C            6.0    -0.0000348    -0.0000867    -0.0001496
7  C            6.0     0.0000853    -0.0005101    -0.0001875
8  C            6.0     0.0003814     0.0005652    -0.0004591
9  C            6.0    -0.0006678    -0.0002998     0.0003554
10  C            6.0     0.0004697    -0.0003144    -0.0002161
11  C            6.0    -0.0002373     0.0003476     0.0000629
12  C            6.0     0.0003191     0.0001739     0.0003986
13  C            6.0    -0.0000678    -0.0003032    -0.0005129
14  N            7.0     0.0005508    -0.0000767     0.0001967
15  H            1.0     0.0004238    -0.0003635    -0.0001561
16  H            1.0    -0.0000476    -0.0001445     0.0003316
17  H            1.0     0.0002894     0.0010020    -0.0006870
18  H            1.0    -0.0007163     0.0001561     0.0003434
19  H            1.0     0.0007289     0.0006126     0.0000210
20  H            1.0    -0.0001998     0.0000930     0.0001118
21  H            1.0     0.0008604    -0.0005630     0.0001195
22  H            1.0    -0.0001448     0.0005799     0.0000762
23  H            1.0     0.0002636     0.0000419     0.0001071
24  H            1.0     0.0000522     0.0001797    -0.0001029
25  H            1.0    -0.0001423     0.0006629     0.0003286
26  H            1.0     0.0004428    -0.0004590     0.0005445
27  H            1.0     0.0001466     0.0005788     0.0000796
28  H            1.0    -0.0000205    -0.0004508     0.0003209
29  C            6.0    -0.0001309    -0.0002108     0.0001337
30  C            6.0    -0.0001555     0.0000011     0.0001283
31  C            6.0    -0.0000465    -0.0000139     0.0001494
32  C            6.0    -0.0001558    -0.0001592    -0.0002548
33  C            6.0    -0.0000789    -0.0000450    -0.0002402
34  C            6.0    -0.0001309    -0.0000066    -0.0000784
35  C            6.0    -0.0000279    -0.0002730    -0.0002444
36  H            1.0    -0.0002264     0.0001539    -0.0003313
37  H            1.0     0.0000909     0.0000073    -0.0000024
38  H            1.0     0.0001453     0.0000052    -0.0000495
39  H            1.0    -0.0004683    -0.0000021    -0.0000317
40  H            1.0    -0.0002198     0.0001088     0.0002962
41  H            1.0     0.0001558     0.0001975     0.0000608
42  H            1.0    -0.0002074     0.0000074    -0.0000900
43  H            1.0    -0.0001414     0.0000865    -0.0000863
44  H            1.0    -0.0002656     0.0000265     0.0001567
45  H            1.0    -0.0003006    -0.0000732    -0.0001437
46  H            1.0     0.0002877    -0.0003071    -0.0000455
47  H            1.0    -0.0001605     0.0000000    -0.0000169
48  H            1.0    -0.0003048     0.0001017     0.0001348
49  H            1.0     0.0002342    -0.0001230     0.0002184
50  H            1.0    -0.0002848     0.0001651    -0.0001892
51  H            1.0    -0.0001054    -0.0004746    -0.0007606

MAXIMUM GRADIENT =  0.0010020    RMS GRADIENT = 0.0003235
HESSIAN UPDATED USING THE BFGS FORMULA
RADIUS OF STEP TAKEN=   0.04026  CURRENT TRUST RADIUS=   0.10000

TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      0.05 ,  TOTAL =   169114.3 SECONDS ( 2818.6 MIN)
WALL CLOCK TIME:   STEP =      0.04 ,  TOTAL =   167074.8 SECONDS ( 2784.6 MIN)
CPU UTILIZATION:   STEP =    112.82%,  TOTAL =     101.22%

1     ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH=   63 *****
TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED=       169114.3
TIMLIM GIVEN=       172800.0 NEXT POINT NEEDS=         4026.5 SECONDS
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

retinal
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

THE NEXT PREDICTED SET OF COORDINATES FOLLOWS.  THEIR
ENERGY AND GRADIENT IS UNKNOWN.  YOU MAY PREFER TO RESTART
WITH SOME OTHER COORDINATES THAN THESE.

YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
WHOSE ENERGY IS LOWEST.  RESTART "SADPOINT" RUNS WITH THE
COORDINATES WHOSE RMS GRADIENT IS SMALLEST.  THESE ARE NOT
ALWAYS THE LAST POINT COMPUTED!

Wed Nov 7 '12 8:42am
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