[molpro-user] Molpro.2012.1.18: "maxrec not big enough in getdefbas" and related issue
Peterson, Kirk
kipeters at wsu.edu
Thu Dec 4 15:44:37 GMT 2014
Dear Robert,
for now, you can get past this error by including a "start,h0" in your hf step. Note that the convergence may be fairly bad though
and you might have to specify the occupations. I'll look into the guess basis set problem. I don't think we have implemented this
for all the actinides although I thought I had for Np (certainly on my local version it works).
best regards,
-Kirk
On Dec 4, 2014, at 5:32 AM, Robert Polly <polly at kit.edu<mailto:polly at kit.edu>> wrote:
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<mailto: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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