{Due to|Because of|As a result of|On account of|Resulting from|As a consequence of} the sheer size of chemical and {materials|supplies|components} space, {high|higher} throughput computational screening thereof will {require|need|demand|call for} the {development|improvement} of new computational {methods|techniques|strategies|approaches|procedures|solutions} {that are|which are|which can be|which might be|that happen to be} {accurate|correct|precise}, {efficient|effective}, and transferable. These {methods|techniques|strategies|approaches|procedures|solutions} {need to|have to|must|ought to|should|really need to} be applicable to electron configurations beyond ground states. To this {end|finish}, {we have|we’ve|we’ve got} systematically studied the applicability of quantum alchemy predictions {using|utilizing|making use of|employing|working with|applying} a Taylor series expansion on quantum mechanics (QM) calculations for single atoms with {different|various|distinct|diverse|unique|distinctive} electronic structures arising from {different|various|distinct|diverse|unique|distinctive} net charges and electron spin multiplicities. We {first|initial|very first|1st|initially} {compare|evaluate|examine} QM {method|technique|approach|strategy|system|process} accuracy to experimental quantities {including|such as|which includes|like} {first|initial|very first|1st|initially} and second ionization energies, electron affinities, and multiplet spin {energy|power} gaps {for a|to get a|for any} baseline understanding of QM reference {data|information}. We then investigate the intrinsic accuracy of an {approach|method|strategy} we {call|contact|get in touch with} “manual” quantum alchemy schemes {compared to|in comparison to|in comparison with|when compared with} {the same|exactly the same|the identical|precisely the same|the exact same} QM reference {data|information}, which employ QM calculations {where|exactly where} the basis set of a {different|various|distinct|diverse|unique|distinctive} element is {used|utilized|employed|utilised|applied|made use of} for an atom {as the|because the} limit case of quantum alchemy. We then {discuss|talk about|go over} the reliability of quantum alchemy {based on|according to|depending on|determined by} Taylor series approximations at {different|various|distinct|diverse|unique|distinctive} orders of truncation. {Overall|General|All round}, we {find|discover|locate|uncover|come across|obtain} that the errors from finite basis set {treatments|remedies|treatment options|therapies} in quantum alchemy are {significantly|considerably|substantially|drastically} {reduced|decreased|lowered} when thermodynamic cycles are employed, which points out a route {to improve|to enhance} quantum alchemy in explorations of chemical space. This {work|function|perform|operate} establishes {important|essential|crucial|critical|significant|vital} technical {aspects|elements} that {impact|influence|effect} the accuracy of quantum alchemy predictions {using|utilizing|making use of|employing|working with|applying} a Taylor series and {provides|offers|gives|supplies|delivers} a foundation for {further|additional} quantum alchemy {studies|research}. 2538602-07-0 Chemical name Eugenol acetate Purity PMID:23310954
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