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XMCQDPT2 and optimization through a numerical gradient

Roman Kroik
chemistnn@gmail.com


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 ]


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