Ceilidh ... XMCQDPT2 and optimization through a numerical gradient

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XMCQDPT2 and optimization through a numerical gradient

Hi! I need to calculate the optimization of some molecule with the XMCQDPT2. I found in manuals that the optimization (in my case) is possible through a numerical gradient, in Firefly version 8.0.0. And now, I try to calculate in Windows version of Firefly, but I have problem in the first optimization step that after finishing of necessary number of iterations (displacements) of numerical gradient, calculation probably continues, the CPU load is about 100%, Firefly process is in the processes list, but the .out-file has no any update, in this file phrase "NUCLEAR ENERGY" hangs. And it can continue during few days. I don't wait more than 2 days because I don't see any updates in .out-file.

Tell me please, is it normally (such long calculation) or mistake???

For more information, I use 8.0.0 version of Firefly for Windows, the CPU is Core i7 920, molecule for calculation is consist of 36 atoms.

And here is input-file contents:

$SMP httfix=.f. smppar=.t. $END
$CONTRL RUNTYP=OPTIMIZE SCFTYP=MCSCF MPLEVL=2 MAXIT=128 MULT=1 numder=.t. $END
$SYSTEM mklnp=1 np=8 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
35Q_MCSCF_XMCQDPT2_S0
C1
C 6.0 0.88600 -0.68500 -0.00200
C 6.0 0.19900 0.45300 -0.17400
C 6.0 -1.27700 0.44900 -0.17400
C 6.0 -1.95100 -0.69900 -0.00100
H 1.0 0.70100 1.31100 -0.30300
H 1.0 -2.95200 -0.69800 -0.00100
C 6.0 -1.31300 -1.97400 0.19200
C 6.0 0.22700 -1.99300 0.19500
O 8.0 -1.92200 -3.01600 0.34600
O 8.0 0.83700 -3.03000 0.35100
C 6.0 2.40400 -0.68500 -0.00100
C 6.0 2.88400 -1.41000 1.25800
C 6.0 2.89000 -1.42000 -1.27000
C 6.0 2.88200 0.76200 -0.00200
H 1.0 2.50900 -0.89000 2.17200
H 1.0 2.50900 -2.46200 1.26800
H 1.0 3.99900 -1.43200 1.29600
H 1.0 2.51600 -0.90200 -2.18600
H 1.0 4.00600 -1.44100 -1.30700
H 1.0 2.51600 -2.47100 -1.27800
H 1.0 3.99800 0.80600 -0.00100
H 1.0 2.50900 1.29400 -0.91000
H 1.0 2.50700 1.29600 0.90300
C 6.0 -2.03600 1.74900 -0.37100
C 6.0 -1.67800 2.69300 0.77800
C 6.0 -1.61800 2.35100 -1.71400
C 6.0 -3.53200 1.43600 -0.36400
H 1.0 -1.96200 2.23900 1.75800
H 1.0 -0.58100 2.89800 0.78500
H 1.0 -2.21800 3.66400 0.67000
H 1.0 -1.85700 1.64800 -2.54700
H 1.0 -2.15600 3.31200 -1.89700
H 1.0 -0.52000 2.55400 -1.72400
H 1.0 -4.12800 2.37000 -0.50700
H 1.0 -3.78400 0.72700 -1.18900
H 1.0 -3.82800 0.97300 0.60700
$END
$GUESS GUESS=MOREAD NORB=280 $END
$DET NCORE=59 NACT=3 NELS=2 $END
$DRT GROUP=C1 FORS=.TRUE. NMCC=59 NDOC=1 NVAL=2 $END
$XMCQDPT2 NSTATE=1 ISTSYM=1 INORB=1 $END
$VEC
1 1 1.04302900E-06 1.52658084E-05-3.44993011E-06 2.22081452E-05-4.36897734E-06
1 2-2.73768128E-04 1.86283101E-04-1.80646057E-04 2.62641759E-05 4.29880297E-05
1 3-6.61755979E-05-1.41492310E-05 4.22301403E-05-8.48596991E-06 9.00969582E-06
1 4 2.14788830E-06 1.44157025E-05 1.16380264E-05-2.03259323E-05 3.07626768E-06
1 5 2.17494469E-04 8.35388915E-05-9.99448034E-05 1.71525640E-05 1.68626236E-05
1 6 1.60645989E-06 4.87298153E-06-2.57452422E-05 3.84405377E-06 6.56202250E-07
1 7 1.58869722E-06 6.04536040E-06 7.65595871E-06-1.18362146E-05 1.64426816E-06
................................. [vec for all orbitals here]
.................................
$END

[ This message was edited on Thu Dec 20 '12 at 11:55pm by the author ]

Thu Dec 20 '12 11:55pm

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