高斯赝势基组+旋轨势计算L502报错Unable to renormalize density in PChk2X.

冬天一起堆雪人 · 发表于 Post on 2024-1-25 13:47:32

在用dhf-tzvp-2c计算重元素团簇的单点能时（自定义赝势基组+旋轨势）高斯频繁出现以下错误，请问这到底是哪里的问题呀，一直解决不了。

输入输出文件附上

Po3.gjf (3.04 KB, 下载次数 Times of downloads: 10)

Po3.out (25.29 KB, 下载次数 Times of downloads: 2)

Cycle 3  Pass 1  IDiag  1:
Unable to renormalize density in PChk2X.
Error termination via Lnk1e in /home/ubuntu/software/g16/l502.exe at Thu Jan 25 13:35:12 2024.
Job cpu time:    0 days  0 hours  3 minutes 33.2 seconds.
Elapsed time:    0 days  0 hours  0 minutes  5.6 seconds.
File lengths (MBytes):  RWF= 124 Int=    0 D2E=    0 Chk=    8 Scr=    1

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[Gaussian/gview] 高斯赝势基组+旋轨势计算L502报错Unable to renormalize density in PChk2X.