A new explicitly correlated functional form for expanding the wave function of an $N$-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach, numerically exploited in our previous work [J. Chem. Phys. {149}, 184105 (2018)], to explicitly correlated Gausssians with one-axis shifted centers and derive the matrix elements for the Hamiltonian and the angular momentum operators by analytically solving the integral projection operator. Variational few-body calculations without assuming the Born-Oppenheimer approximation are presented for several rotationally excited states of three- and four-particle systems. We show how the new formalism can be used as a unified framework for high-accuracy calculations of properties of small atoms and molecules.

中文翻译：

---

具有一轴偏移中心的解析投影旋转对称显式相关的高斯

一种新的显式相关的函数形式，用于扩展管道的波动函数 $ñ$提出了具有任意角动量和奇偶性的粒子系统。我们开发了基于投影的方法，在我们以前的工作中得到了数值的利用[J. 化学 物理 {149}，184105（2018）]，通过分析求解积分投影算子，将高斯方程与一轴偏移的中心明确关联，并导出汉密尔顿算子和角动量算子的矩阵元素。对于三粒子和四粒子系统的几种旋转激发态，提出了不假设Born-Oppenheimer近似的变体少数体计算。我们将展示如何将新形式主义用作用于小原子和分子属性的高精度计算的统一框架。