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标题: 关于高斯ADMP初始动能的计算 [打印本页]

作者
Author: 柯柯爱喝热可可 时间: 2024-8-28 11:50
标题: 关于高斯ADMP初始动能的计算
进行高斯ADMP计算时，用readvelocity设置了Bohr/s为单位的初始速度，为什么log文件里显示初始的动能是0呢，不应该是按照输入的初始速度计算初始动能吗
以下是log文件内容的截取
General parameters:
Maximum Steps             = 1000
Random Number Generator Seed = 398465
Time Step                   =  1.00000 femtosec
Ficticious electronic mass =  0.10000 amu
MW individual basis funct. = True
Initial nuclear kin. energy  =  0.00000 hartree
Initial electr. kin. energy  =  0.00000 hartree
Initial electr. KE scheme  =  0
Multitime step - NDtrC    =    1
Multitime step - NDtrP    =    1
No Thermostats chosen to control nuclear temperature

Integration parameters:

Follow Rxn Path (DVV)       = False
Read in converged density
Projection of angular mom. = True
Rotate density with nuclei = True

Initial velocity (bohr/sec) for trajectory
I= 1 X=  -1.391160000000D-04 Y= 1.065120000000D-04 Z=  -1.234410000000D-04
I= 2 X= 2.640990000000D-04 Y= 1.271906000000D-03 Z=  -8.566200000000D-04
I= 3 X= 7.369200000000D-04 Y=  -1.728347000000D-03 Z=  -9.095040000000D-04
I= 4 X= 1.092995000000D-03 Y=  -1.102460000000D-03 Z= 3.370113000000D-03
I= 5 X= 3.182170000000D-04 Y= 4.498100000000D-05 Z= 3.621120000000D-04
I= 6 X=  -6.826190000000D-04 Y=  -7.686600000000D-05 Z=  -2.549170000000D-04

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