[molpro-user] Molpro.2012.1.18: "maxrec not big enough in getdefbas" and related issue
Robert Polly
polly at kit.edu
Thu Dec 4 13:32:11 GMT 2014
Dear users,
doing calculations on NpO_2 (see basis set below), I do get the error
message:
*maxrec not big enough in getdefbas* (see attached file *out_2)
Searching the issue on the net, I found that changing
*maxrec in $MOLPRODIR/src/argos/binput.f*
should fix the problem. This worked very fine for Molpro.2012.1.5, but
not with Molpro.2012.1.18!
With Molpro.2012.1.18 the integral program runs fine, but it crashes in
the RHF part with the error message
(see attached file *out):
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 53+ 53- SPACE SYMMETRY=1 SPIN
SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 2.18E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 240
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.50 (CLOSED)-99.00 (OPEN)
Number of closed-shell orbitals: 53 ( 15 8 8 3 10 4 4 1 )
Atom=NP basis=ROOS_DZP lmin=0 lmax=3
Basis ROOS_DZP S for NP not found
? Error
? Basis not found
? The problem occurs in get_libbasis
The error occurs on intel and on AMD processors.
I would be grateful for suggestions, how to circumvent the problem,
Robert
Basis set used (Np derived from EMSL):
basis={o=aug-cc-pVTZ;
!
! NEPTUNIUM (26s,23p,17d,13f,5g,3h) -> [12s,10p,9d,7f,5g,3h]
! NEPTUNIUM (26s,23p,17d,13f,5g,3h) -> [12s,10p,9d,7f,5g,3h]
s, NP , 54864668.20000000, 14040009.90000000, 4476451.800000000,
1543684.750000000, 566953.4660000000, 217132.7800000000, 86207.9275000000,
35100.9143000000, 14535.1745000000, 6120.4661400000, 2637.8046600000,
1168.4163500000, 529.9535540000, 249.9086620000, 121.9354580000,
61.2379354000, 31.1046482000, 15.6603121000, 7.9127602000, 3.7596048600,
1.7571640300, 0.7500231900, 0.2928357200, 0.1171342800, 0.0468537100,
0.0187414800
c, 1.26, 0.00233184, 0.00224790, 0.00621237, 0.00933599, 0.01847590,
0.03084716, 0.05554786, 0.09512061, 0.16377326, 0.25475948, 0.31876027,
0.23403763, 0.05888598, 0.00044606, 0.00074438, -0.00047572, 0.00025667,
-0.00014825, 0.00008813, -0.00004572, 0.00002223, -0.00001009, 0.00000494,
-0.00000263, 0.00000121, -0.00000035
c, 1.26, -0.00097190, -0.00093955, -0.00259956, -0.00392789, -0.00782043,
-0.01321977, -0.02422257, -0.04277172, -0.07721817, -0.13041322,
-0.18235328,
-0.11935846, 0.23963578, 0.58703964, 0.30510481, 0.02307023, 0.00205965,
-0.00124838, 0.00054220, -0.00026677, 0.00014182, -0.00006297, 0.00002982,
-0.00001603, 0.00000740, -0.00000212
c, 1.26, 0.00047511, 0.00045952, 0.00127170, 0.00192327, 0.00383347,
0.00649370, 0.01193640, 0.02118824, 0.03859799, 0.06617422, 0.09469667,
0.05885613, -0.19355690, -0.59158577, -0.28576906, 0.76776530, 0.59230545,
0.04563491, 0.00806235, -0.00416239, 0.00196241, -0.00092621, 0.00046275,
-0.00024667, 0.00011516, -0.00003276
c, 1.26, -0.00024718, -0.00023911, -0.00066173, -0.00100109, -0.00199566,
-0.00338308, -0.00622142, -0.01106469, -0.02018439, -0.03478990,
-0.04994536,
-0.03088891, 0.11504112, 0.37050362, 0.19340766, -0.86305899, -0.82961348,
0.88086309, 0.76814434, 0.03448632, 0.00838174, -0.00381745, 0.00184950,
-0.00102107, 0.00048388, -0.00013641
c, 1.26, 0.00012306, 0.00011905, 0.00032947, 0.00049845, 0.00099378,
0.00168477, 0.00309936, 0.00551312, 0.01006609, 0.01736178, 0.02498090,
0.01535232, -0.05920735, -0.19464714, -0.10314702, 0.52965253, 0.55928094,
-0.88290215, -1.15007063, 1.02925987, 0.75258734, -0.00474963, 0.01466522,
-0.00785146, 0.00415651, -0.00103295
c, 1.26, -0.00005441, -0.00005263, -0.00014567, -0.00022037, -0.00043944,
-0.00074483, -0.00137081, -0.00243718, -0.00445453, -0.00767462,
-0.01107375,
-0.00673931, 0.02626480, 0.08755145, 0.04548235, -0.24427756, -0.27294834,
0.47521023, 0.67378716, -0.86978573, -0.92675364, 0.97302834, 0.67488151,
-0.04559086, 0.03695702, -0.00754116
c, 1.26, 0.00001738, 0.00001681, 0.00004653, 0.00007040, 0.00014037,
0.00023795, 0.00043786, 0.00077870, 0.00142270, 0.00245285, 0.00353530,
0.00216037, -0.00842293, -0.02797108, -0.01471764, 0.07904520, 0.08764239,
-0.15483357, -0.22946615, 0.31539711, 0.35162411, -0.46414280, -0.60377598,
0.37089738, 0.84264816, 0.13003528
c, 1.26, -0.00003799, -0.00003676, -0.00010170, -0.00015396, -0.00030668,
-0.00052071, -0.00095572, -0.00170659, -0.00309874, -0.00539572,
-0.00763911,
-0.00497658, 0.01917907, 0.05941643, 0.03734897, -0.18776042, -0.16914774,
0.31126139, 0.61132899, -1.01189927, -0.52274879, 1.73594690, -0.20811589,
-1.66328425, 0.50388734, 0.76108698
c, 1.26, 0.00006304, 0.00006103, 0.00016871, 0.00025571, 0.00050836,
0.00086587, 0.00158130, 0.00284598, 0.00510573, 0.00906189, 0.01238868,
0.00907481, -0.03424867, -0.09286025, -0.07836178, 0.35699432, 0.20534942,
-0.41422764, -1.32573835, 2.61139165, -0.39161413, -3.16586497, 4.23906943,
-2.26466523, -0.44274548, 1.00242887
!c, 1.26, -0.00008558, -0.00008297, -0.00022884, -0.00034799, -0.00068827,
!-0.00118200, -0.00213048, -0.00391368, -0.00680394, -0.01268134,
-0.01581979,
!-0.01513552, 0.05483536, 0.10636378, 0.16240703, -0.64226514, -0.01008760,
!0.21618593, 2.79157414, -7.00472178, 7.58411130, -4.30119625, 0.34086389,
!2.60830572, -3.35953417, 1.72062028
!c, 1.26, 0.00008756, 0.00008460, 0.00023457, 0.00035394, 0.00070879,
!0.00119359, 0.00222030, 0.00388473, 0.00728264, 0.01207126, 0.01871066,
!0.00844991, -0.03699219, -0.16392405, -0.03021548, 0.37205624, 0.67412218,
!-1.77473439, -0.39197791, 5.07247026, -8.05192618, 8.16882985, -7.67289495,
!6.96770932, -4.96861667, 1.98293610
!c, 1.26, -0.00021889, -0.00020988, -0.00058906, -0.00087287, -0.00179906,
!-0.00289333, -0.00578884, -0.00902113, -0.02009193, -0.02495256,
-0.06154284,
!0.02009258, -0.01668620, 0.73438461, -0.72644598, 0.63734277, -5.36734306,
!14.50060163, -19.31864850, 16.77770256, -11.10009745, 6.06956127,
-3.47183785,
!2.18366794, -1.19679290, 0.40217617
p, NP , 25666029.30000000, 5345819.800000000, 1331478.110000000,
372720.5870000000, 114299.5390000000, 37909.2382000000, 13540.3180000000,
5203.4080400000, 2142.8842900000, 937.2243870000, 430.5353500000,
205.6437710000, 99.5221917000, 50.3082418000, 25.3747946000, 12.6508438000,
6.2173380600, 2.8386088700, 1.2308059700, 0.5094703200, 0.2037881300,
0.0815152500, 0.0326061000
c, 1.23, 0.00005021, 0.00011172, 0.00031136, 0.00078988, 0.00207605,
0.00555268, 0.01520878, 0.04156503, 0.10745026, 0.23708604, 0.37559466,
0.32403994, 0.10014111, 0.00241723, 0.00148229, -0.00092748, 0.00043774,
-0.00019890, 0.00010150, -0.00004984, 0.00002501, -0.00001170, 0.00000368
c, 1.23, -0.00002661, -0.00005927, -0.00016546, -0.00042087, -0.00111112,
-0.00298952, -0.00827444, -0.02295920, -0.06105809, -0.14017784,
-0.23201688,
-0.13758275, 0.32393717, 0.58293903, 0.22627951, 0.01301961, 0.00118144,
-0.00064241, 0.00023194, -0.00011826, 0.00005997, -0.00002816, 0.00000883
c, 1.23, 0.00001391, 0.00003101, 0.00008659, 0.00022041, 0.00058252,
0.00156958, 0.00435621, 0.01213100, 0.03250807, 0.07538569, 0.12639753,
0.06166543, -0.27645166, -0.51657322, 0.13058431, 0.76790473, 0.30481396,
0.00846686, 0.00226591, -0.00116114, 0.00056945, -0.00026548, 0.00008440
c, 1.23, -0.00000670, -0.00001493, -0.00004169, -0.00010622, -0.00028046,
-0.00075750, -0.00209756, -0.00587087, -0.01567818, -0.03672302,
-0.06104441,
-0.02948303, 0.15364009, 0.27519081, -0.12111672, -0.70840301, 0.00130730,
0.89474569, 0.28258925, -0.00476659, 0.00565731, -0.00257508, 0.00079589
c, 1.23, 0.00000267, 0.00000596, 0.00001664, 0.00004238, 0.00011194,
0.00030220, 0.00083761, 0.00234239, 0.00626668, 0.01466051, 0.02445780,
0.01150863, -0.06260628, -0.11370290, 0.05779688, 0.32018830, -0.02878193,
-0.62776852, 0.00587713, 0.78779264, 0.34176766, 0.00764289, 0.00342782
c, 1.23, -0.00000134, -0.00000298, -0.00000832, -0.00002118, -0.00005600,
-0.00015091, -0.00041944, -0.00116866, -0.00314203, -0.00730407,
-0.01231378,
-0.00552123, 0.03091190, 0.05855877, -0.03286226, -0.15891836, 0.00894745,
0.37603922, -0.10472227, -0.57082507, 0.04956173, 0.72393033, 0.35160094
c, 1.23, 0.00000308, 0.00000686, 0.00001920, 0.00004875, 0.00012945,
0.00034665, 0.00097230, 0.00267609, 0.00731196, 0.01664108, 0.02902559,
0.01102333, -0.06762546, -0.14663059, 0.10268885, 0.33816981, 0.02913788,
-1.16260304, 1.06005374, 0.67466731, -1.51108288, 0.27239897, 0.62407946
c, 1.23, -0.00000319, -0.00000710, -0.00001986, -0.00005048, -0.00013386,
-0.00035928, -0.00100459, -0.00277755, -0.00754667, -0.01732067,
-0.02982265,
-0.01199614, 0.07301844, 0.14990394, -0.10798394, -0.38938665, 0.06473161,
1.35595549, -2.13627988, 1.19517728, 0.66243343, -1.97417102, 1.43997238
!c, 1.23, 0.00000456, 0.00001022, 0.00002831, 0.00007306, 0.00018890,
!0.00052738, 0.00139222, 0.00416167, 0.01021004, 0.02684476, 0.03693762,
!0.03287683, -0.14905970, -0.12237289, -0.02468745, 1.00471886, -1.00683694,
!-0.84793764, 2.90906592, -3.82953347, 3.69547870, -2.73278738, 1.18643460
!c, 1.23, -0.00000963, -0.00002176, -0.00005942, -0.00015706, -0.00039019,
!-0.00115847, -0.00279182, -0.00941757, -0.01966854, -0.06357751,
-0.05934824,
!-0.11922218, 0.47027737, -0.03274778, 0.51039118, -3.58499457, 6.34338804,
!-6.22019869, 4.52670610, -2.89660520, 1.77473784, -0.97003018, 0.34253626
d, NP , 14535.1745000000, 6120.4661400000, 2637.8046600000, 1168.4163500000,
529.9535540000, 249.9086620000, 121.9354580000, 61.2379354000,
31.1046482000,
15.6603121000, 7.9127602000, 3.7596048600, 1.7571640300, 0.7500231900,
0.2928357200, 0.1171342800, 0.0468537100
c, 1.17, 0.00034241, 0.00087538, 0.00422146, 0.01702872, 0.06288001,
0.17907253, 0.34948016, 0.38833101, 0.18752939, 0.02684213, 0.00084175,
-0.00006288, 0.00003425, -0.00002512, 0.00001038, -0.00000597, 0.00000170
c, 1.17, -0.00019286, -0.00049398, -0.00239451, -0.00972419, -0.03640952,
-0.10556656, -0.20427466, -0.17930546, 0.17395241, 0.52984119, 0.37348519,
0.06630490, -0.00140879, 0.00089073, -0.00042347, 0.00018733, -0.00006562
c, 1.17, 0.00008627, 0.00021734, 0.00107424, 0.00431229, 0.01636526,
0.04720843, 0.09223952, 0.07214930, -0.11472804, -0.32418166, -0.10496910,
0.48898333, 0.53844189, 0.14158624, 0.00040127, 0.00188973, -0.00083524
c, 1.17, -0.00002529, -0.00006328, -0.00031517, -0.00125871, -0.00479910,
-0.01380167, -0.02708287, -0.02063436, 0.03515748, 0.09996062, 0.02355461,
-0.18613865, -0.19993372, 0.21113383, 0.52111038, 0.40355376, 0.09623171
c, 1.17, 0.00004138, 0.00010376, 0.00051546, 0.00206291, 0.00784989,
0.02261841, 0.04437279, 0.03413390, -0.05813690, -0.16747546, -0.04219678,
0.35505020, 0.35655392, -0.88880251, -0.24292616, 0.61486451, 0.29450414
c, 1.17, -0.00003644, -0.00011382, -0.00044579, -0.00212371, -0.00707857,
-0.02292920, -0.03928586, -0.04181493, 0.07407834, 0.12734705, 0.13068704,
-0.58733721, -0.04238456, 1.14821219, -1.09449436, -0.09266702, 0.82236629
!c, 1.17, 0.00004204, 0.00020388, 0.00048903, 0.00344089, 0.00874106,
!0.03620838, 0.04595657, 0.08430620, -0.16514178, -0.07551678, -0.40640039,
!1.55062148, -1.50171725, 0.14452824, 1.15558056, -1.68727668, 1.11473865
!c, 1.17, -0.00006850, -0.00018608, -0.00084673, -0.00360059, -0.01309074,
!-0.03932672, -0.07482874, -0.06874750, 0.12316374, 0.32737182, 0.11199739,
!-1.86073039, 2.96676382, -2.73752424, 2.22174070, -1.65381285, 0.78602981
!c, 1.17, 0.00029213, -0.00029918, 0.00397841, 0.00041980, 0.04708118,
!0.02146361, 0.31257968, -0.22519644, 0.52332606, -2.81920148, 4.82057397,
!-4.40739687, 2.78229205, -1.42218017, 0.75855191, -0.42041182, 0.16132173
f, NP , 937.2243870000, 430.5353500000, 205.6437710000, 99.5221917000,
50.3082418000, 25.3747946000, 12.6508438000, 6.2173380600, 2.8386088700,
1.2308059700, 0.5094703200, 0.2037881300, 0.0815152500
c, 1.13, 0.00100365, 0.00400975, 0.02173735, 0.07608104, 0.19677585,
0.35034961, 0.38073887, 0.21378569, 0.04239647, -0.00048830, 0.00079988,
-0.00031933, 0.00011894
c, 1.13, -0.00032147, -0.00126902, -0.00697992, -0.02430968, -0.06327479,
-0.10572310, -0.09232360, 0.07436281, 0.33891013, 0.44605938, 0.31239523,
0.11759866, 0.00415996
c, 1.13, 0.00028993, 0.00120036, 0.00635188, 0.02273011, 0.05774165,
0.09753543, 0.07401908, -0.08868387, -0.36357451, -0.25684600, 0.41909003,
0.49465673, 0.21178220
c, 1.13, -0.00029771, -0.00169309, -0.00695148, -0.02966932, -0.06461674,
-0.12958041, -0.05848246, 0.07793975, 0.64988234, -0.29830632, -0.72939424,
0.53216316, 0.40802591
!c, 1.13, 0.00025570, 0.00158415, 0.00608342, 0.02712738, 0.05697050,
!0.11901499, 0.04288459, -0.08408931, -0.78690932, 1.27101882, -0.57395400,
!-0.53859862, 0.87017482
!c, 1.13, -0.00074256, -0.00048583, -0.01385119, -0.02215837, -0.11750147,
!-0.06989575, -0.22237945, 0.61549225, 0.11121527, -1.13802869, 1.63994673,
!-1.60565562, 0.96697510
!c, 1.13, 0.00180981, 0.00021603, 0.03300835, 0.04078548, 0.27121253,
!0.07655730, 0.46410099, -1.98904489, 2.35807821, -1.74789425, 1.14403248,
!-0.73324053, 0.34656045
g, NP , 3.7596048600, 1.7571640300, 0.7500231900, 0.2928357200, 0.1171342800
c, 1.5, 0.12977946, 0.31597323, 0.57842368, 0.22882970, 0.03679607
c, 1.5, -0.21613974, -0.55749406, 0.10841838, 0.63906464, 0.18738329
!c, 1.5, 0.49287127, 0.35962004, -0.97679583, 0.48001586, 0.39709304
!c, 1.5, -0.85492083, 0.79607464, 0.02584780, -0.79559472, 0.95527241
!c, 1.5, 1.10455164, -1.65370251, 1.44219646, -1.17506190, 0.75137448
h, NP , 0.9000278200, 0.3514028600, 0.0468537100
c, 1.3, 0.90993057, 0.16014963, 0.01682881
!c, 1.3, -0.70788155, 1.13437239, 0.07411973
!c, 1.3, 0.06978021, -0.16088746, 0.99916545
}
--
*********************************************************************
Karlsruher Institut für Technologie (KIT)
Institut fuer Nukleare Entsorgung
Dr. Robert Polly
Quantenchemie
Institut fuer Nukleare Entsorgung (INE), Campus Nord, Gebaeude 712,
Postfach 3640, 76021 Karlsruhe, Germany
0049-(0)721-608-24396
email: polly at kit.edu
www: http://www.fzk.de/ine
KIT - Universität des Landes Baden-Württemberg und
nationales Großforschungszentrum in der Helmholtz-Gemeinschaft
*********************************************************************
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