已编译好的DFT-D4下载 - 计算化学公社

$ bin/dftd4
bin/dftd4: error while loading shared libraries: libdftd4.so.3: cannot open shared object file: No such file or directory
$ export LD_LIBRARY_PATH=./lib/x86_64-linux-gnu:$LD_LIBRARY_PATH
$ ldd bin/dftd4
linux-vdso.so.1 (0x00007ffcfe1f7000)
libdftd4.so.3 => ./lib/x86_64-linux-gnu/libdftd4.so.3 (0x00001460d37f8000)
libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00001460d3513000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00001460d342c000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00001460d3204000)
liblapack.so.3 => /lib/x86_64-linux-gnu/liblapack.so.3 (0x00001460d2b3f000)
libblas.so.3 => /lib/x86_64-linux-gnu/libblas.so.3 (0x00001460d2adb000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00001460d2a91000)
libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00001460d2a49000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00001460d2a29000)
/lib64/ld-linux-x86-64.so.2 (0x00001460d3901000)
libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00001460d05d8000)
$ bin/dftd4 --pair-resolved ~/ceshi.xyz
____ _____ _____ ____ _ _
-------------| _ \| ___|_ _|---| _ \| || |------------
| | | | | |_ | | ___ | | | | || |_ |
| | |_| | _| | ||___|| |_| |__ _| |
| |____/|_| |_| |____/ |_| |
| =================================== |
| E. Caldeweyher, S. Ehlert & S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
Atomic data, radii in Ångström:
------------------------------------------------------
Z R(cov) r4/r2 hardness EN
------------------------------------------------------
8 O 0.8400 1.3725 0.5869 3.4400……

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