标题: 利用formchk转换chk文件出现错误提示 [打印本页] 作者Author: 让你变成回忆 时间: 2018-6-8 10:10 标题: 利用formchk转换chk文件出现错误提示 利用formchk转换chk文件时，出现如下错误：
Error in FCkPC1: Gen sphere I= 8 NOrd= 8 DC= -1.77D-07 -1.01D-06 -5.95D-08
Gaussian的计算任务是正常完成了的。
并且生成的fchk文件可以用Multiwfn载入，并正常分析。请问这种情况下这个错误可以不管吗？
Multiwfn载入过程如下：
Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is D
Loading basis-set definition...
Loading orbitals...
Converting basis function information to GTF information...
Generating overlap matrix...
Generating density matrix based on SCF orbitals...
Total/Alpha/Beta electrons: 254.0000 127.0000 127.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 57, Basis functions: 649, GTFs: 1179
Total energy: -1872.038545669291 Hartree, Virial ratio: 2.00811137
This is a restricted single-determinant wavefunction
Orbitals from 1 to 127 are occupied
Title line of this file: template
Formula: H21 C31 N1 O3 S1
Molecule weight: 487.56834