A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies

Abstract Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of P T and A , B and C , where P is the number of beads, T is the temperature, and A , B and C are the rotational constants for the system in question. The resulting NVM propagator calculated by the code provided can then be used to obtain the quantum rotational energy d... Title of program: NVM Catalogue Id: AEOA_v1_0 Nature of problem Calculation of the NVM rotational propagator Versions of this program held in the CPC repository in Mendeley Data AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 本文提供FORTRAN源代码，以针对给定的P、T、A、B、C值，计算非对称陀螺分子（asymmetric tops）的"Noya–Vega–McBride（NVM）"转动传播子（rotational propagator）[E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117]。其中P为珠子数，T为温度，A、B、C为所研究体系的转动常数。通过本源代码计算得到的NVM转动传播子，可用于获取量子转动能量d...
程序名称：NVM
目录编号：AEOA_v1_0
问题本质：NVM转动传播子的计算
Mendeley数据中CPC程序库收录的本程序版本：AEOA_v1_0；NVM；10.1016/j.cpc.2012.10.025
本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）