标题: Multiwfn双正交化出错 [打印本页] 作者Author: BinWang 时间: 2025-10-31 11:02 标题: Multiwfn双正交化出错 各位老师：
大家好！我计算一个双自由基体系，所有的过渡态以及中间体都在UWB97XD/6-31++G**,SDD下计算 ：我打算用Multiwfn做轨道双正交化之后，再对双正交化轨道局域化，之后画出分子轨道。
做双正交化的时候有如下报错，说是我添加了弥散函数。我的体系会分解出一个阴离子，按理说只给阴离子添加弥散函数就可以了，我为了省事所有原子都加了。如何解决这个问题？直接按照提示添加IOp(3/32=2)就可以了吗？
How to evaluate energies of biorthogonalized orbitals?
0 Do not evaluate
1 Evaluate, using the Fock matrix generated by MO energies and coefficients
2 Evaluate, loading Fock matrix from a file
1
Error: 54 orbital energies are zero, hence Fock/KS matrix cannot be generated based on orbital energ ies and expansion coefficients. Commonly this is because there is linear dependency problem in your quan tum chemistry calculation, and thus some basis functions are automatically removed by your quantum chemi stry code. To tackle this problem, removing diffuse functions if they have been used; if you are a Gauss ian user, also add IOp(3/32=2) to fully avoid eliminating linear-dependent basis functions
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