* xyz 0 1
C 1.12262165768291 0.25852055202205 0.00029663192480
N 0.71980422799463 -0.95498022447700 0.00265899221024
C -0.67527422494421 -0.86515966912589 0.00085558428279
N -1.16556894906799 0.31111614083906 -0.00422799854951
C -0.04171639561800 1.20324536353990 -0.00568581935080
H 2.16087889826803 0.53354039709300 0.00126539395925
H -1.27224486804414 -1.75832945571033 -0.00158588606031
H -0.07008466782813 1.85193026572627 0.87268461993797
H -0.06641567844310 1.84511663009294 -0.88926151835444
DA 0.0047658141 0.0333492623 0.9986769123
*
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输出结果中没有任何虚原子的NMR信息（见附件）。请问如何在ORCA里设置虚原子计算其NICS？ 作者Author: sobereva 时间: 2022-5-10 14:10
ORCA手册里搜Nucleus-independent chemical shielding，有现成的例子
需要加ghost atom 作者Author: lizw@dicp.ac.cn 时间: 2022-5-10 16:18