There may he as many basis sets defined for polyatomic calculations as there are cpiantum chemists One would like to define, m advance, the standard basis sets that will he suitable to most users. However, one also wants to allow sophisticated users the capability to modify existing basis sets or define their own basis sets. We have thus defined a IlyperChem basis set file format and included with IlyperChem a number of these. BAS files that define standard basis sets. Users, however, can define as many of their own basis sets as they like using Ih is file formal. The details of th e IlyperChem basis set file formal are described in the IJypcrChcm iie.fe.rm ce m anital. [Pg.109]

A basis set for an atom ih ii s consists of a standard basis set (i -21(. for example) and an optional extra shell. [Pg.111]

A basis set is a set of functions used to describe the shape of the orbitals in an atom. Molecular orbitals and entire wave functions are created by taking linear combinations of basis functions and angular functions. Most semiempirical methods use a predehned basis set. When ah initio or density functional theory calculations are done, a basis set must be specihed. Although it is possible to create a basis set from scratch, most calculations are done using existing basis sets. The type of calculation performed and basis set chosen are the two biggest factors in determining the accuracy of results. This chapter discusses these standard basis sets and how to choose an appropriate one. [Pg.78]

Temperature—Volume Correetion (ASTMD1250). Tables are provided to allow the conversion of volumes of asphaltic materials from one temperature to another or, as generally used, to adjust volumes to a temperature of 15.6 °C, the standard basis of measurement in the United States. [Pg.371]

To describe a continuous process on a standard basis, always choose a unit of time or a consistent flow rate per-unit-of-time basis. For batch processes, select a unit-weight basis on the basis of a single batch. [Pg.372]

The chart below lists various model chemistries definable via traditional ab iniiin methods and standard basis sets ... [Pg.94]

Part 2, Model Chemistries, begins with Chapter 5, Basis Set Effects. This chapter discusses the most important standard basis sets and presents principles for basis set selection. It also describes the distinction between open shell and closed shell calculations. [Pg.317]

Figure 4 Bethe sum rule for He ealculated with a standard basis (basis A) and with two consistent bases (bases B and C) generated with the guidelines suggested here. |

Figure 5 Stopping power for protons on He calculated with the standard basis (basis A), with two consistent bases (B and C), and in the Bethe approximation using the kinetic theory [17, 18],... |

According to modem standards mineral fertilizers are partitioned into two groups standardized and non-standardized. The standardized fertilizers include nitrogen, phosphoms, potassium, complex, and micro-fertilizers that contain the nutrients at the standard basis. The non-standardized fertilizers are municipal wastewater effluents, municipal solid wastes, polluted river waters used for irrigation, etc., which are not characterized by standard content of nutrients. However one should add that in all fertilizers including standardized type there are the admixtures, which pollute the agrolandscape. The known examples are phosphoms fertilizers and any municipal waste and wastewater with a pool of heavy metals and various organic pollutants. [Pg.246]

Tapia, O., Colonna, F. and Angyan, J. G. Generalized self-consistent reaction field theory in multicenter-multipole ab initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets, J.ChimPhys., (1990), 875-903... [Pg.353]

Initially, the level of theory that provides accurate geometries and bond energies of TM compounds, yet allows calculations on medium-sized molecules to be performed with reasonable time and CPU resources, had to be determined. Systematic investigations of effective core potentials (ECPs) with different valence basis sets led us to propose a standard level of theory for calculations on TM elements, namely ECPs with valence basis sets of a DZP quality [9, 10]. The small-core ECPs by Hay and Wadt [11] has been chosen, where the original valence basis sets (55/5/N) were decontracted to (441/2111/N-11) withN = 5,4, and 3, for the first-, second-, and third-row TM elements, respectively. The ECPs of the second and third TM rows include scalar relativistic effects while the first-row ECPs are nonrelativistic [11], For main-group elements, either 6-31G(d) [12-16] all electron basis set or, for the heavier elements, ECPs with equivalent (31/31/1) valence basis sets [17] have been employed. This combination has become our standard basis set II, which is used in a majority of our calculations [18]. [Pg.200]

As mentioned above, most calculations were carried out with our standard basis set n. The compilation of results in the present form makes it possible to compare a great variety of fairly large compounds studied at the same level of theory. We are well aware of the fact that the apparently high accuracy of the theoretical values is partly due to a fortuitous error cancellation. Thus, when it was necessary to obtain more... [Pg.201]

In Fig. 1, the results of the LDBS study are shown. Usage of standard basis sets of valence triple and double quality on the carbon atoms changes the vicinal F-F couplings by at most 3 Hz while the basis set can be reduced by 64 functions or 35%. The changes are a lot more important for the OP term than for the FC and SD terms. It is interesting to note that employing the apT or pT basis sets on carbon increases the OP term by 1 Hz whereas the apD and pD basis sets reduce it by... [Pg.169]

However, the introduction of the RI approximation led to the need for large basis sets. In old R12 method, only one single basis was used for both the electronic wave function and the RI approximation. The new formulation of R12 theory presented here uses an independent basis set denoted auxiliary basis set for the RI approximation while we employ a (much) smaller basis set for the MP2 wave function (7). This auxiliary basis set makes it possible to employ standard basis sets in explicitly correlated MP2-R12 calculations. [Pg.7]

In the present work, calculations were performed with a series of standard basis sets, comparing the relative variation of the predicted properties when employing different quantum mechanical methods and the newly developed MCSCF-Ml strategy. [Pg.363]

With regard to the basis function expansions, several standard basis sets were employed (namely 6-31G, 6-31G, 6-31IG and TZVP). [Pg.368]

Equilibrium geometries at the SCF, SCF-MI and MCSCF-MI levels were determined for each complex, corresponding to the two minima of the potential energy curves, employing the four different standard basis sets considered. The optimisation of the geometry at the MCSCF-MI level was performed starting from the SCF-MI minimum by a numerical procedure, varying one parameter at a time. [Pg.369]

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