标题: 求助Gamess中有关活性空间选取的问题。报错ACTIVE ORBITAL 2 HAS VERY SMALL... [打印本页] 作者Author: an2000 时间: 2024-9-5 19:12 标题: 求助Gamess中有关活性空间选取的问题。报错ACTIVE ORBITAL 2 HAS VERY SMALL... 在Gamess中计算CASSCF轨道时，设置的活性空间为 $DET NCORE=4 NACT=2 NELS=1 $END，报错为ACTIVE ORBITAL 2 HAS VERY SMALL OCCUPATION NUMBER= 0.000000E+00，请问是否是因为活性电子数为1，附件分别为输入和输出文件。谢谢！