期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4932613
关键词
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资金
- National Science Foundation [ACI-1450179]
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering)
- National Science Foundation
- NVIDIA
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1450179] Funding Source: National Science Foundation
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10(2)) atoms. (C) 2015 AIP Publishing LLC.
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