[molpro-user] CCSD is not converge
tan tran van
tandhdt at gmail.com
Thu Apr 28 15:35:27 BST 2011
Dear molpro users,
I'm doing some RCCSD(T) calculation for FeO4 molecule and it's difficult for
CCSD converge when I put the 1s,2s,2p orbitals of iron and 1s orbital of
oxygen in the core. I also try to use DIIS but the energy oscillates with
the iterations and does not turn on the DIIS. The problem can be solved by
adding the 3s,3p orbitals of iron into the core but it is not what I need.
Can you help me to get convergence for the CCSD with the first core of
orbitals. Best regards.
Van Tan Tran
***,feo4
memory,800,m
file,1,feo4.int,new
file,2,feo4.wfu,new
symmetry,x,y
geomtyp=xyz
geometry={
5
FeO4
Fe 0.000000000 0.000000000 -0.225310000
O 0.000000000 1.354950000 -1.018970000
O 0.692170000 0.000000000 1.412930000
O 0.000000000 -1.354950000 -1.018970000
O -0.692170000 0.000000000 1.412930000
}
basis
default=awcvtz-dk
o=vtz-dk
s,o,6.245000,15.38100,0.0737600
p,o,10.21600,38.48400,0.0597400
d,o,10.23800,0.2140000
f,o,0.5000000
end
dkroll=1
{rhf,shiftc=-0.7,shifto=0.0,nitord=0
wf,58,1,0
occ,14,6,7,2
maxit,150
orbprint
save,2100.2
}
put,molden,1a1c.molden
{rccsd(t)
core,5,2,2,0
diis,1,1,5,2
start,2100.2
maxit,500
}
Starting RCCSD calculation
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P) DIIS TIME
1 1.50728882 -1.62400060 -1572.13503713 -1.62400060
-0.55165473 0.19D+00 0.19D+00 0 0 257.49
2 1.70468727 -2.16885825 -1572.67989478 -0.54485765
-0.54255139 0.24D+00 0.17D+00 0 0 380.87
3 1.67524891 -1.66690452 -1572.17794104 0.50195374
-0.58630950 0.35D+00 0.14D+00 0 0 504.08
4 1.74342282 -2.14504030 -1572.65607683 -0.47813579
-0.64610050 0.40D+00 0.14D+00 0 0 627.29
5 1.73888144 -1.67081055 -1572.18184708 0.47422975
-0.67168719 0.44D+00 0.13D+00 0 0 750.36
6 1.76530056 -2.13382899 -1572.64486552 -0.46301844
-0.69668239 0.47D+00 0.13D+00 0 0 873.85
7 1.76469119 -1.67346625 -1572.18450278 0.46036274
-0.70390784 0.48D+00 0.13D+00 0 0 997.16
8 1.77833757 -2.12849586 -1572.63953238 -0.45502960
-0.70860902 0.49D+00 0.12D+00 0 0 1120.49
9 1.77757018 -1.67657111 -1572.18760763 0.45192475
-0.70787981 0.49D+00 0.12D+00 0 0 1243.75
10 1.78782438 -2.12602253 -1572.63705906 -0.44945142
-0.70466274 0.49D+00 0.12D+00 0 0 1366.97
11 1.78642133 -1.67945792 -1572.19049445 0.44656461
-0.70163712 0.49D+00 0.12D+00 0 0 1490.37
12 1.79586823 -2.12492407 -1572.63596060 -0.44546615
-0.69654304 0.49D+00 0.12D+00 0 0 1613.79
13 1.79400325 -1.68179932 -1572.19283585 0.44312475
-0.69344616 0.49D+00 0.12D+00 0 0 1737.12
14 1.80309969 -2.12447025 -1572.63550678 -0.44267093
-0.68872681 0.48D+00 0.12D+00 0 0 1860.39
15 1.80098279 -1.68357840 -1572.19461493 0.44089185
-0.68619786 0.48D+00 0.12D+00 0 0 1983.69
16 1.80963755 -2.12430971 -1572.63534623 -0.44073130
-0.68242376 0.48D+00 0.12D+00 0 0 2107.36
17 1.80742353 -1.68489593 -1572.19593246 0.43941377
-0.68051266 0.48D+00 0.12D+00 0 0 2230.64
18 1.81547597 -2.12427654 -1572.63531307 -0.43938061
-0.67764728 0.48D+00 0.11D+00 0 0 2353.93
19 1.81327095 -1.68586950 -1572.19690603 0.43840704
-0.67623568 0.47D+00 0.11D+00 0 0 2477.30
20 1.82060954 -2.12429400 -1572.63533053 -0.43842450
-0.67408397 0.47D+00 0.11D+00 0 0 2600.71
21 1.81848611 -1.68659754 -1572.19763407 0.43769646
-0.67303687 0.47D+00 0.11D+00 0 0 2724.05
22 1.82506067 -2.12432767 -1572.63536420 -0.43773013
-0.67140474 0.47D+00 0.11D+00 0 0 2847.43
23 1.82306790 -1.68715260 -1572.19818913 0.43717507
-0.67061391 0.47D+00 0.11D+00 0 0 2970.85
24 1.82887617 -2.12436302 -1572.63539955 -0.43721042
-0.66935099 0.47D+00 0.11D+00 0 0 3094.05
25 1.82704544 -1.68758495 -1572.19862148 0.43677807
-0.66873974 0.47D+00 0.11D+00 0 0 3217.41
26 1.83211747 -2.12439463 -1572.63543115 -0.43680968
-0.66774057 0.47D+00 0.11D+00 0 0 3340.86
27 1.83046615 -1.68792840 -1572.19896492 0.43646623
-0.66725744 0.47D+00 0.11D+00 0 0 3464.24
28 1.83485173 -2.12442107 -1572.63545760 -0.43649268
-0.66645122 0.47D+00 0.11D+00 0 0 3587.48
29 1.83338613 -1.68820559 -1572.19924212 0.43621548
-0.66606232 0.47D+00 0.11D+00 0 0 3710.96
30 1.83714574 -2.12444256 -1572.63547909 -0.43623697
-0.66540200 0.47D+00 0.11D+00 0 0 3834.38
31 1.83586369 -1.68843188 -1572.19946841 0.43601067
-0.66508479 0.47D+00 0.11D+00 0 0 3957.80
32 1.83906227 -2.12445982 -1572.63549634 -0.43602793
-0.66453859 0.47D+00 0.11D+00 0 0 4081.16
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