Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive basis sets is described. Using the finite field method for computing dipoles, energies calculated with small basis sets can be extrapolated to produce dipoles that are comparable to those obtained in high order calculations. The method reduces computational resources by approximately 50% (allowing the calculation of reliable dipole moments for larger molecules) and simultaneously improves the agreement with experimentally measured infrared transition intensities. For atmospherically important molecules, which are typically too large to consider the use of large basis sets, this procedure will provide the necessary means of improving calculated spectral intensities by several percent.

中文翻译：

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使用完整的基集限制来计算高精度的从头算起的偶极矩。

通常仅对于轻分子（例如水）才可以使用高阶基集计算偶极矩。描述了一种简单但高效的策略，该策略可获取具有较小，计算上较便宜的基集的高阶偶极子。使用有限域方法计算偶极子，可以外推以小基集计算出的能量，以产生与高阶计算中获得的偶极子相当的偶极子。该方法将计算资源减少了大约50％（允许为较大的分子计算可靠的偶极矩），同时提高了与实验测量的红外跃迁强度的一致性。对于大气中重要的分子，这些分子通常太大而无法考虑使用大的基集，