Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method
2016 ◽
Vol 145
(4)
◽
pp. 044113
◽
2018 ◽
Vol 148
(6)
◽
pp. 064115
◽
2014 ◽
Vol 10
(11)
◽
pp. 4801-4812
◽
2017 ◽
Vol 38
(7)
◽
pp. 406-418
◽
2015 ◽
Vol 142
(12)
◽
pp. 124101
◽
2015 ◽
Vol 636
◽
pp. 90-96
◽
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
2019 ◽
Vol 15
(5)
◽
pp. 3008-3020
◽
2016 ◽
Vol 18
(32)
◽
pp. 22047-22061
◽
2015 ◽
Vol 6
(24)
◽
pp. 5034-5039
◽