Originally posted by yangxinyeah at 2010-10-26 09:29:22:
%chk=/home/xy4/Cl-Pd-C20H18N5-1.chk
%mem=3000mb
%nproc=8
# HF/gen opt=(calcfc,z-matrix,maxcyc=265) freq=noraman test
# pseudo=read

opt Pd for SDD, C N H Cl for 3-21G

0 1
C
C           ...
...
%chk=/home/xy4/Cl-Pd-C20H18N5-2.chk
%mem=3000mb
%nproc=8
# HF/gen geom=allcheck guess=read  freq=noraman test
# pseudo=read opt=(calcfc,z-matrix,maxcyc=265)

opt Pd for SDD, C N H Cl for 3-21G

Originally posted by cxyuan09 at 2010-10-27 22:27:19:


你的问题主要出在"opt Pd for SDD, C N H Cl for 3-21G"这一行上
既然用了goem=allcheck，那么title部分和分子说明部分就都从chk文件中读取了
你这时候再把这一行加上，程序以为是需要读入基组和 ...

Originally posted by manson1998 at 2010-10-26 08:59:35:
你把低基组优化完的结构重新做个输入文件不就可以了？