[molpro-user] The problem occurs in arinp
Kirk Peterson
kipeters at wsu.edu
Tue Sep 28 16:37:29 BST 2010
Dear Yurii,
I think you've hit your compiled limit on the total size of the basis set. Even with VDZ this calculation would have 1153 basis functions, so surely you've hit the default 2000 function limit with VTZ. If you really want this big of a calculation you'll have to re-run configure and specify a larger limit.
regards,
Kirk
On Sep 28, 2010, at 5:55 AM, Yurii Vlasov wrote:
> Dear molpro community,
>
> I'm truing to run the following job:
>
>
> _____________
> memory, 350, m
> geometry={angstrom
> 1 H1,, -5.200924000 6.322530000 0.000000000
> 2 H2,, -7.396092000 6.322530000 0.000000000
> 3 N1,, -6.298508000 8.383553000 0.000000000
> 4 N2,, -8.414731000 6.322530000 0.000000000
> 5 N3,, -6.298508000 4.261507000 0.000000000
> 6 N4,, -4.182285000 6.322530000 0.000000000
> 7 C1,, -3.394911000 7.463601000 0.000000000
> 8 C2,, -3.394911000 5.181459000 0.000000000
> 9 C3,, -2.028483000 7.010485000 0.000000000
> 10 C4,, -2.028483000 5.634575000 0.000000000
> 11 H3,, -1.167694000 7.664589000 0.000000000
> 12 H4,, -1.167694000 4.980471000 0.000000000
> 13 C5,, -5.201182000 9.214382000 0.000000000
> 14 C6,, -7.395834000 9.214382000 0.000000000
> 15 C7,, -5.618433000 10.618908000 0.000000000
> 16 C8,, -6.978583000 10.618908000 0.000000000
> 17 H5,, -4.956729000 11.474697000 0.000000000
> 18 H6,, -7.640287000 11.474697000 0.000000000
> 19 C9,, -9.202105000 7.463601000 0.000000000
> 20 C10,, -9.202105000 5.181459000 0.000000000
> 21 C11,, -10.568533000 7.010485000 0.000000000
> 22 C12,, -10.568533000 5.634575000 0.000000000
> 23 H7,, -11.429322000 7.664589000 0.000000000
> 24 H8,, -11.429322000 4.980471000 0.000000000
> 25 C13,, -5.201182000 3.430678000 0.000000000
> 26 C14,, -7.395834000 3.430678000 0.000000000
> 27 C15,, -5.618433000 2.026152000 0.000000000
> 28 C16,, -6.978583000 2.026152000 0.000000000
> 29 H9,, -4.956729000 1.170363000 0.000000000
> 30 H10,, -7.640287000 1.170363000 0.000000000
> 31 C17,, -3.844276000 8.801808000 0.000000000
> 32 C18,, -8.752740000 3.843252000 0.000000000
> 33 C19,, -8.752740000 8.801808000 0.000000000
> 34 C20,, -3.844276000 3.843252000 0.000000000
> 35 C21,, -2.770103000 9.875121000 0.000000000
> 36 C22,, -0.769020000 11.875540000 0.000000000
> 37 C23,, -2.258237000 10.384869000 1.211166000
> 38 C24,, -2.258237000 10.384869000 -1.211166000
> 39 C25,, -1.267628000 11.377068000 1.210477000
> 40 C26,, -1.267628000 11.377068000 -1.210477000
> 41 H11,, 0.000000000 12.645060000 0.000000000
> 42 H12,, -2.641588000 10.002670000 2.156302000
> 43 H13,, -2.641588000 10.002670000 -2.156302000
> 44 H14,, -0.887410000 11.759406000 2.156295000
> 45 H15,, -0.887410000 11.759406000 -2.156295000
> 46 C27,, -9.826913000 9.875121000 0.000000000
> 47 C28,, -11.827996000 11.875540000 0.000000000
> 48 C29,, -10.338779000 10.384869000 1.211166000
> 49 C30,, -10.338779000 10.384869000 -1.211166000
> 50 C31,, -11.329388000 11.377068000 1.210477000
> 51 C32,, -11.329388000 11.377068000 -1.210477000
> 52 H16,, -12.597016000 12.645060000 0.000000000
> 53 H17,, -9.955428000 10.002670000 2.156302000
> 54 H18,, -9.955428000 10.002670000 -2.156302000
> 55 H19,, -11.709606000 11.759406000 2.156295000
> 56 H20,, -11.709606000 11.759406000 -2.156295000
> 57 C33,, -9.826913000 2.769939000 0.000000000
> 58 C34,, -11.827996000 0.769520000 0.000000000
> 59 C35,, -10.338779000 2.260191000 1.211166000
> 60 C36,, -10.338779000 2.260191000 -1.211166000
> 61 C37,, -11.329388000 1.267992000 1.210477000
> 62 C38,, -11.329388000 1.267992000 -1.210477000
> 63 H21,, -12.597016000 0.000000000 0.000000000
> 64 H22,, -9.955428000 2.642390000 2.156302000
> 65 H23,, -9.955428000 2.642390000 -2.156302000
> 66 H24,, -11.709606000 0.885654000 2.156295000
> 67 H25,, -11.709606000 0.885654000 -2.156295000
> 68 C39,, -2.770103000 2.769939000 0.000000000
> 69 C40,, -0.769020000 0.769520000 0.000000000
> 70 C41,, -2.258237000 2.260191000 1.211166000
> 71 C42,, -2.258237000 2.260191000 -1.211166000
> 72 C43,, -1.267628000 1.267992000 1.210477000
> 73 C44,, -1.267628000 1.267992000 -1.210477000
> 74 N5,, 0.000000000 0.000000000 0.000000000
> 75 H26,, -2.641588000 2.642390000 2.156302000
> 76 H27,, -2.641588000 2.642390000 -2.156302000
> 77 H28,, -0.887410000 0.885654000 2.156295000
> 78 H29,, -0.887410000 0.885654000 -2.156295000
> 79 C45,, 2.874096630 -1.998000840 -0.904264320
> 80 C46,, 3.548363170 -3.311284450 -0.461148600
> 81 N6,, 4.973026330 -3.293553040 -0.831403990
> 82 C47,, 5.650342040 -2.165837870 -0.171517670
> 83 C48,, 5.007671520 -0.838282450 -0.615971880
> 84 O1,, 4.708776740 0.165456340 0.358565240
> 85 H30,, 5.392834190 0.839215940 0.345867480
> 86 C49,, 5.600868440 -4.554036290 -0.406214410
> 87 C50,, 4.898326210 -5.737179490 -1.098960010
> 88 O2,, 4.886216830 -5.810014900 -2.316956440
> 89 O3,, 4.347192380 -6.798807150 -0.314386590
> 90 H31,, 3.979503290 -7.469654740 -0.894792070
> 91 N7,, 1.450462270 -2.022783590 -0.533300160
> 92 C51,, 0.783244330 -3.155022130 -1.194214950
> 93 C52,, -0.706107420 -3.172663630 -0.800788830
> 94 O4,, -1.508954970 -2.494750150 -1.421038610
> 95 O5,, -1.142500360 -3.957743180 0.312497560
> 96 H32,, -1.621104560 -4.727192840 -0.005225210
> 97 O6,, 4.942184510 -0.566144500 -1.803737250
> 98 H33,, 6.695462410 -2.165279710 -0.446777600
> 99 H34,, 5.560517410 -2.268670980 0.900578400
> 100 H35,, 6.646250870 -4.546073900 -0.680328300
> 101 H36,, 5.509738480 -4.658894230 0.665568020
> 102 H37,, 3.456704710 -3.418412730 0.610415280
> 103 H38,, 3.064094100 -4.144756470 -0.949410300
> 104 H39,, 3.355447080 -1.163597260 -0.415653450
> 105 H40,, 2.964708980 -1.890474540 -1.975866780
> 106 H41,, 1.247608070 -4.079809320 -0.883351760
> 107 H42,, 0.870855260 -3.049447130 -2.266223410
> 108 C53,, 0.813591090 -0.766418800 -0.955391240
> 109 O7,, 0.870798180 -0.417189230 -2.123168770
> 110 H43,, 0.397386190 0.921079510 0.119023690
> }
> basis=vtz
> rks, b3lyp
> energ=dftfun
> table, energ; digits, 15
> ___________________________
>
> However, it says that there is an error:
> _________________
> ? Error
> ? iso.gt.maxbas
> ? The problem occurs in arinp
>
> GA ERROR fehler on processor 0
> ________________-
>
> May be someone could help me to solve the problem?
>
> Best regards, Yurii
>
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