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本帖最后由 kaiden 于 2022-4-20 22:42 编辑
楼主您好，我最近尝试使用您的程序算电荷转移积分，但是过程遇到些问题，请教下面报错会是什么问题呢？谢谢！（window版程序，已经正确设置Multiwfn环境变量，用楼主的sample测试正常。我的体系中不加-d47 时显示系数矩阵不可逆，加了-d47时出错如下）# Using "dimer.fchk" for dimer.
# Using "monomer1.fchk" for monomer1.
# Using "monomer2.fchk" for monomer2.
# Using "MYDIMER.47" for Fock matrix of dimer.
# Calling Multiwfn to obtain amount of orbitals and electrons of monomer1 ...
# Reading amount of orbitals and electrons of monomer1 ...
# Calling Multiwfn to obtain amount of orbitals and electrons of monomer2 ...
# Reading amount of orbitals and electrons of monomer2 ...
# Calling Multiwfn to obtain amount of orbitals and electrons of dimer ...
# Reading amount of orbitals and electrons of dimer ...
# number of electrons of monomer1/monomer2/dimer:
# 406 406 812
# number of orbitals of monomer1/monomer2/dimer:
# 1280 1280 2560
# Calling Multiwfn to obtain amount of orbitals and electrons of monomer1 ...
# Reading coefficient matrix of monomer1 ...
# Calling Multiwfn to obtain amount of orbitals and electrons of monomer2 ...
# Reading coefficient matrix of monomer2 ...
# Calling Multiwfn to obtain amount of orbitals and electrons of dimer ...
# Reading overlap matrix of dimer ...
# Reading Fock matrix of dimer from an NBO .47 file ...
At line 834 of file calc_coupling.f90
Fortran runtime error: Bad real number in item 1 of list input
Error termination. Backtrace:
Could not print backtrace: libbacktrace could not find executable to open
#0 0xffffffff
#1 0xffffffff
#2 0xffffffff
#3 0xffffffff
#4 0xffffffff
#5 0xffffffff
#6 0xffffffff
#7 0xffffffff
#8 0xffffffff
#9 0xffffffff
#10 0xffffffff
#11 0xffffffff
#12 0xffffffff
#13 0xffffffff
#14 0xffffffff
#15 0xffffffff
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发表于 Post on 2022-4-20 22:29:15
楼主 Author
