Moller - Plesset series calculated by J. Olsen et al. J. Phys. Chem. 112, 9736 (2000)

Mathematica program

(* Moller - Plesset series calculated by J. Olsen et al. J. Phys. Chem. 112, 9736 (2000) *)

(* Data Format:
{molecule, basis, data file or structure name, diatomic bond distance, FCI energy, n=highest order of data in perturbation series,
   {1000(MP1-FCI),1000(MP2-FCI),...1000(MPn-FCI) energies}} *)
alldata ={
(* ------------------- Table I *)
{"Ne", "cc-pVDZ", "", Undefined, 
-128.67902505, 9,
{
(*-*)190.250,
4.726,
2.368,
-0.025,
0.230,
-0.027,
0.018,
-0.002,
0.001
}},
{"Ne", "cc-pVTZ-(f)", "", Undefined, 
-128.777048, 15,
{
245.186,
4.307,
5.314,
-0.643,
0.521,
-0.176,
0.103,
-0.048,
0.026,
-0.013,
0.007,
-0.004,
0.002,
-0.001,
0.005
}},
(* ------------------- Table II *)
{"F-", "cc-pVTZ-(f)", "", Undefined, 
-99.675158, 13,
{
250.859,
3.259,
7.904,
-1.016,
0.864,
-0.194,
0.125,
-0.036,
0.020,
-0.007,
0.003,
-0.001,
0.001
}},
(* ------------------- Table III *)
{"HF", "cc-pVTZ-(f/d)", "", Undefined, 
-100.312756, 15,
{
255.923,
6.977,
8.467,
-0.851,
1.027,
-0.305,
0.235,
-0.119,
0.085,
-0.054,
0.040,
-0.028,
0.021,
-0.015,
0.013
}},
(* ------------------- Table IV *)
{"H2O", "cc-pVDZ(+)", "", Undefined, 
-76.258208, 31,
{
220.651,
12.628,
7.789,
0.487,
1.010,
-0.204,
0.327,
-0.190,
0.176,
-0.137,
0.120,
-0.103,
0.092,
-0.083,
0.076,
-0.071,
0.067,
-0.064,
0.062,
-0.061,
0.060,
-0.060,
0.060,
-0.060,
0.062,
-0.063,
0.065,
-0.068,
0.072,
-0.076,
0.081
}},
(* ------------------- Table V *)
(* Old data:
{"CH<SUB>2</SUB>", "aug-cc-pVDZ", "theta=104.5", 1.808468238, 
-39.032446, 
      51, 1/1000{
(*-20089.28-18570.02118,
-18570.02118,*)
-38.8842537,(* HF, by my calculation *) 
-115.6823680, 
-21.1383833, 
-6.3127006, 
-2.1451423, 
-1.0071968, 
-0.5466861, 
-0.3504481, 
-0.2379620, 
-0.1730835, 
-0.1288766, 
-0.0988234, 
-0.0766218, 
-0.0602112, 
-0.0475726, 
-0.0378180, 
-0.0301338, 
-0.0240701, 
-0.0192373, 
-0.0153830, 
-0.0122953, 
-0.0098224, 
-0.0078386, 
-0.0062486, 
-0.0049741,
-0.0039537,
-0.0031375,
-0.0024854,
-0.0019652,
-0.0015508,
-0.0012212,
-0.0009596,
-0.0007522,
-0.0005882,
-0.0004587,
-0.0003567,
-0.0002766,
-0.0002137,
-0.0001646,
-0.0001262,
-0.0000964,
-0.0000733,
-0.0000554,
-0.0000416,
-0.0000311,
-0.0000230,
-0.0000169,
-0.0000122,
-0.0000088,
-0.0000062
}},
*)
(* ------------------- *)
{"CH<SUB>2</SUB>", "aug-cc-pVDZ", "theta=104.5", 1.808468238, 
-39.032446, 33,
{
148.192,
32.510,
11.372,
5.059,
2.914,
1.907,
1.360,
1.010,
0.772,
0.599,
0.470,
0.371,
0.294,
0.234,
0.186,
0.149,
0.118,
0.094,
0.075,
0.060,
0.047,
0.038,
0.030,
0.024,
0.019,
0.015,
0.011,
0.009,
0.007,
0.005,
0.004,
0.003,
0.003
}},
{"CH<SUB>2</SUB>", "cc-pVTZ-(f/d)", "theta=104.5", 1.808468238, 
-39.049940, 33,
{
158.327,
31.535,
11.593,
4.990,
2.973,
1.950,
1.409,
1.053,
0.809,
0.630,
0.496,
0.392,
0.312,
0.248,
0.198,
0.158,
0.126,
0.101,
0.080,
0.064,
0.051,
0.040,
0.032,
0.025,
0.020,
0.016,
0.012,
0.010,
0.008,
0.006,
0.005,
0.004,
0.003
}},
(* ------------------- Table VII *)
{"C<SUB>2</SUB>", "cc-pVDZ(+)", "", Some, 
-75.730209, 25,
{
342.245,
30.735,
63.222,
-6.468,
29.733,
-8.429,
15.383,
-5.817,
6.530,
-2.300,
1.113,
0.513,
-1.666,
1.969,
-2.473,
2.122,
-2.021,
1.428,
-1.011,
0.449,
-0.011,
-0.361,
0.632,
-0.763,
0.815
}},
(* ------------------- Table VIII *)
{"N<SUB>2</SUB>", "cc-pVDZ", "", Some, 
-109.276527, 15,
{
321.974,
16.686,
20.726,
-1.450,
3.244,
-0.321,
0.532,
0.021,
0.063,
0.034,
0.001,
0.012,
-0.002,
0.002,
-0.001
}}
};

printprogr["data"];

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Designed by A. Sergeev.