Moller - Plesset series calculated by Dr. Wesley D. Allen, with some editing of names

Mathematica program

(* Moller - Plesset series calculated by Dr. Wesley D. Allen, with some editing of names *)

(* Data Format:
{molecule, basis, data file or structure name, diatomic bond distance, FCI energy, n=highest order of data in perturbation series,
   {MP1,MP2,...MPn total energies}} *)
alldata =
  {{"Ar", "aug-cc-pVDZ", "mpn_Rfci.dat", 0., -526.9701276401324, 
      69, {-526.8009724020377, -526.9552988546718, -526.9680007176819, \
-526.9696380650402, -526.9699396510892, -526.9701024971303, \
-526.9701127665236, -526.9701260693863, -526.970125554822, \
-526.9701277899517, -526.9701272640563, -526.9701277521965, \
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-526.9701276457803, -526.9701276359854, -526.9701276432826, \
-526.9701276377687, -526.9701276419946, -526.9701276387175, \
-526.9701276412861, -526.9701276392542, -526.9701276408747, \
-526.9701276395731, -526.970127640625, -526.9701276397702, \
-526.9701276404681, -526.970127639896, -526.9701276403667, \
-526.9701276399782, -526.9701276402997, -526.970127640033, \
-526.9701276402546, -526.97012764007, -526.9701276402241, -526.9701276400955, \
-526.970127640203, -526.970127640113, -526.9701276401885, -526.9701276401252, \
-526.9701276401782, -526.9701276401337, -526.9701276401712, \
-526.9701276401397, -526.9701276401662, -526.9701276401439, \
-526.9701276401627, -526.9701276401469, -526.9701276401602, \
-526.9701276401489, -526.9701276401584, -526.9701276401504, \
-526.9701276401571, -526.9701276401514, -526.9701276401562, \
-526.9701276401521, -526.9701276401555, -526.9701276401527, \
-526.970127640155, -526.970127640153, -526.9701276401547, -526.9701276401532, \
-526.9701276401545, -526.9701276401535}}, {"BH", "cc-pVDZ", "mpn_Rfci.dat", 
      1.25597212, -25.215324107282, 
      29, {-25.1251866089, -25.1859101643, -25.2037455552, -25.2100966082, \
-25.2127524196, -25.2140084477, -25.2146467902, -25.2149811308, \
-25.215156423, -25.2152466385, -25.2152914942, -25.21531265, -25.2153218356, \
-25.2153252671, -25.2153261311, -25.2153259865, -25.2153255462, \
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-25.2153242375, -25.2153241777, -25.2153241437, -25.2153241252, \
-25.2153241156, -25.2153241108, -25.2153241086, -25.2153241076}}, {"BH", 
      "cc-pVDZ", "mpn0.dat", 1.2534533, 0., 
      29, {-25.1252215577, -25.185924563, -25.2037506222, -25.2100961207, \
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-25.2153221622, -25.2153220608, -25.2153220005, -25.2153219662, \
-25.2153219473, -25.2153219374, -25.2153219325, -25.2153219301, \
-25.2153219291}}, {"BH", "cc-pVDZ", "mpn+1.dat", 1.2623533, 0., 
      29, {-25.1250568334, -25.1858414875, -25.2037047253, -25.2100724583, \
-25.2127359232, -25.2139943867, -25.2146327369, -25.2149662112, \
-25.2151404809, -25.2152297989, -25.2152739599, -25.2152946168, \
-25.2153034634, -25.2153066752, -25.2153074031, -25.2153071781, \
-25.215306693, -25.2153062259, -25.2153058629, -25.2153056102, \
-25.2153054465, -25.2153053461, -25.2153052875, -25.2153052547, \
-25.2153052372, -25.2153052283, -25.2153052241, -25.2153052222, \
-25.2153052215}}, {"BH", "cc-pVDZ", "mpn-1.dat", 1.2434533, 0., 
      29, {-25.1253152801, -25.1859368586, -25.2037261107, -25.2100498723, \
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-25.2150967193, -25.2151884459, -25.2152344705, -25.2152564663, \
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-25.2152693895, -25.2152693785, -25.2152693728, -25.21526937, \
-25.2152693687}}, {"BH", "cc-pVDZ", "mpn+2.dat", 1.2734533, 0., 
      29, {-25.1248246216, -25.1856911079, -25.2035918864, -25.209982353, \
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-25.2152227869, -25.2152227557, -25.2152227396, -25.2152227317, \
-25.2152227281, -25.2152227267, -25.2152227263}}, {"BH", "cc-pVDZ", 
      "mpn-2.dat", 1.2334533, 0., 
      29, {-25.1253343254, -25.1858747401, -25.2036275671, -25.209930088, \
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-25.2151439137, -25.2151439073, -25.2151439039, -25.2151439022}}, {"BH", 
      "cc-pVTZ", "mpn_Rfci.dat", 1.2355995, -25.231135576759, 
      29, {-25.129904309206978, -25.203429171170022, -25.219991798310858, \
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-25.231135624787747, -25.231135609192464, -25.23113559837282, \
-25.23113559099163, -25.231135586022678}}, {"BH", "cc-pVTZ", "mpn0.dat", 
      1.2343649, 0., 
      39, {-25.1299162004, -25.2034364679, -25.219995021, -25.2259728794, \
-25.2285158246, -25.229748129, -25.230386737, -25.2307300104, -25.2309172539, \
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-25.2311282739, -25.2311322167, -25.231134076, -25.2311348902, \
-25.2311352014, -25.2311352848, -25.2311352748, -25.2311352342, \
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-25.231135052, -25.2311350516, -25.2311350514, -25.2311350512, \
-25.2311350512, -25.2311350511}}, {"BH", "cc-pVTZ", "mpn+1.dat", 1.2443649, 0.,
       39, {-25.1297888067, -25.203346877, -25.2199386896, -25.2259407296, \
-25.2284933401, -25.2297286239, -25.2303672631, -25.2307095372, \
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-25.2311095402, -25.2311095381, -25.2311095368, -25.231109536, \
-25.2311095355, -25.2311095352, -25.231109535, -25.2311095348, \
-25.2311095348, -25.2311095347}}, {"BH", "cc-pVTZ", "mpn-1.dat", 1.2243649, 0.,
       39, {-25.1299712462, -25.2034550864, -25.2199810051, -25.2259352004, \
-25.2284687554, -25.2296982224, -25.2303368644, -25.230681165, \
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-25.2310912779, -25.2310912772, -25.2310912768, -25.2310912766, \
-25.2310912764, -25.2310912763, -25.2310912763}}, {"BH", "cc-pVTZ", 
      "mpn+2.dat", 1.2543649, 0., 
      39, {-25.1295926186, -25.2031898562, -25.2198155442, -25.2258422834, \
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-25.2310182694, -25.2310182691, -25.2310182689, -25.2310182688, \
-25.2310182688, -25.2310182687}}, {"BH", "cc-pVTZ", "mpn-2.dat", 1.2143649, 0.,
       39, {-25.1299502242, -25.2033990233, -25.2198929411, -25.2258239926, \
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-25.2309745032, -25.2309745025, -25.2309745021, -25.2309745018, \
-25.2309745016, -25.2309745015, -25.2309745015}}, {"BH", "cc-pVTZ", 
      "mpn+3.dat", 1.2643649, 0., 
      39, {-25.1293310317, -25.2029687883, -25.2196289588, -25.2256809138, \
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-25.2308646356, -25.2308646354, -25.2308646352, -25.2308646351, \
-25.2308646351, -25.2308646351}}, {"BH", "cc-pVTZ", "mpn-3.dat", 1.2043649, 0.,
       39, {-25.1298492409, -25.203264395, -25.2197269537, -25.2256353812, \
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-25.2307808442, -25.2307808437, -25.2307808434, -25.2307808432, \
-25.2307808431, -25.2307808431}}, {"BH", "cc-pVQZ", "mpn_Rfci.dat", 
      1.2334851, -25.235567546576, 
      29, {-25.131285139026172, -25.209434337389546, -25.22454834264379, \
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-25.235567562931863, -25.235567557556802}}, {"BH", "cc-pVQZ", "mpn0.dat", 
      1.2332188, 0., 
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-25.235567522, -25.235567522, -25.235567522, -25.235567522, -25.235567522, \
-25.235567522, -25.235567522}}, {"BH", "cc-pVQZ", "mpn+1.dat", 1.2432188, 0., 
      49, {-25.1311556011, -25.2093396734, -25.2244864903, -25.2303810142, \
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      "mpn-1.dat", 1.2232188, 0., 
      49, {-25.1313475204, -25.2094613199, -25.224541293, -25.2303878443, \
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-25.2355303634, -25.2355303634, -25.2355303634, -25.2355303634}}, {"BH", 
      "cc-pVQZ", "mpn+2.dat", 1.2532188, 0., 
      49, {-25.1309546638, -25.2091758697, -25.2243569475, -25.2302762061, \
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-25.2354371315, -25.2354371315, -25.2354371315, -25.2354371315}}, {"BH", 
      "cc-pVQZ", "mpn-2.dat", 1.2132188, 0., 
      49, {-25.1313312081, -25.2094119277, -25.2244593301, -25.2302826422, \
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-459.7391393854202, -459.7388409588324, -459.7391427225165, \
-459.7388375913466, -459.73914612055574, -459.73883416259105, \
-459.7391495801893, -459.7388306719194, -459.7391531020579, \
-459.7388271186964, -459.73915668679103, -459.7388235022988, \
-459.7391603350057, -459.7388198221162, -459.7391640473054, \
-459.73881607755214, -459.73916782427926, -459.73881226802513, \
-459.7391716665008, -459.73880839296976, -459.739175574527, \
-459.73880445183795, -459.73917954889686, -459.73880044409987, \
-459.73918359013055, -459.7387963692455}}, {"Ne", "aug-cc-pVDZ", "mpn_Rfci.dat",
       0., -128.7094755487535, 
      55, {-128.4963497305, -128.7032232391, -128.7047706823, \
-128.7104568898, -128.7084431906, -128.7100255754, -128.7090664499, \
-128.7097738707, -128.7092359418, -128.7096757441, -128.709300244, \
-128.7096347068, -128.7093262854, -128.7096195288, -128.7093331602, \
-128.709619515, -128.7093270856, -128.7096313741, -128.7093093945, \
-128.7096552358, -128.7092787576, -128.7096935164, -128.7092316849, \
-128.7097508408, -128.7091622927, -128.7098345334, -128.7090615746, \
-128.7099555895, -128.7089161648, -128.7101302134, -128.7087064492, \
-128.7103821236, -128.7084037636, -128.7107459492, -128.7079662803, \
-128.7112722083, -128.7073329864, -128.7120345901, -128.7064148794, \
-128.7131405987, -128.7050820994, -128.714747109, -128.7031451238, \
-128.7170831006, -128.700327284, -128.7204828835, -128.6962245964, \
-128.7254346614, -128.6902470498, -128.7326515175, -128.6815327798, \
-128.7431751819, -128.6688226053, -128.7585277306, -128.6502766084}}, {"P<SUB>2</SUB>", 
      "cc-pVDZ", "mpn_Rfci.dat", 1.9344621, 0., 
      23, {-681.4627812135354, -681.6937155252677, -681.7064901121441, \
-681.7264273106329, -681.7238081006392, -681.7278533981947, \
-681.726559923083, -681.7277988290167, -681.7273087548024, \
-681.7277618994578, -681.7275598332336, -681.7277479960028, \
-681.7276506352845, -681.7277401461668, -681.7276853693875, \
-681.727734045186, -681.7276996703421, -681.7277292126232, \
-681.7277062322772, -681.7277256215572, -681.727709665524, -681.727723091699, \
-681.7277116925271}}, {"OH<SUP>-</SUP>", "aug-cc-pVDZ", "mpn_Rfci.dat", 
      0.9641539, -75.644864708427, 
      27, {-75.39588432300535, -75.63694063822463, -75.62930822321167, \
-75.6490928668951, -75.63817425262323, -75.6512275668237, -75.6371940190236, \
-75.65389858211672, -75.63378088902158, -75.65868873119, -75.62729396311427, \
-75.6675277636683, -75.6152482869745, -75.68401062004806, -75.59259140880442, \
-75.71532155661015, -75.54906917760039, -75.77619554318323, -75.463359015388, \
-75.89773055926655, -75.28972052465681, -76.14781917678074, \
-74.92639928168254, -76.68053156243444, -74.13761939069822, \
-77.86063892498686, -72.35277130030438}}, {"SH<SUP>-</SUP>", "aug-cc-pVDZ", "mpn_Rfci.dat",
       1.3636061, -398.3168777986901, 
      29, {-398.13359597963137, -398.2932297839627, -398.30985706778876, \
-398.3154191057139, -398.31613692389334, -398.316806455697, \
-398.31674825285756, -398.31690794599723, -398.31683617900956, \
-398.31690142378613, -398.3168575802961, -398.3168924640462, \
-398.3168659715273, -398.3168870969234, -398.31687020876143, \
-398.316884014146, -398.3168726049481, -398.3168821804088, \
-398.3168740478531, -398.31688104459516, -398.31687495518, \
-398.3168803168018, -398.3168755440271, -398.31687983847263, \
-398.31687593444843, -398.31687951911135, -398.31687619603974, \
-398.31687930503006, -398.31687637074697}},
    {"SiC<SUB>2</SUB>", "cc-pVDZ", "tshaped", 0, 0, 
      5, {-364.501445, -364.811819, -364.825087, -364.851571, -364.848317}},
    {"SiC<SUB>2</SUB>", "cc-pVTZ", "tshaped", 0, 0, 
      5, {-364.532932, -364.906971, -364.917402, -364.949583, -364.942590}},
    {"SiC<SUB>2</SUB>", "cc-pVDZ", "linear", 0, 0, 
      5, {-364.503507, -364.808129, -364.821844, -364.853541, -364.844820}},
    {"SiC<SUB>2</SUB>", "cc-pVTZ", "linear", 0, 0, 
      5, {-364.531653, -364.898236, -364.909450, -364.946286, -364.934234}}};

printprogr["data"];

Molecule - icon for Allen-dataBlankExamples of MP seriesBlankSource code of Mathematica programBlankMathematica programsBlankWork in UMass DartmouthWork in UMassDBlankWaste iconUnpublished reports

Designed by A. Sergeev.