Error termination in NtrErr:
NtrErr Called from FileIO.
这个错误怎么解决哦,
输入文件:
%chk=TS-6.chk
%rwf=x1,200MW,x2,200MW,x3,200MW,x4,200MW,x5,200MW,x6,200MW,x7,-1
%mem=2000mb
%nproc=4
# Opt(QST3,Noeigen,maxcycle=1000) hf/6-31+g(d,p) pop=nbo freq scf=maxcycle=300 |