| Re: Basis Sets ( No.1 )|
- Date: 2023/05/17 18:35
- Name: Naoya Yamaguchi
The labels of 'd1', 'd2', ... , 'd5' in the PDOS output are irrelevant to those in the basis sets (e.g. Sn7.0-s3p2d2; S7.0-s2p2d1f1). For the meaning of the labels in the PDOS filenames, please refer to https://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388 .
>And my other question is: is it possible or acceptable that I expand the basis set up to d5 rather than the standard basis set?
It is possible.
| Re: Basis Sets ( No.2 )|
- Date: 2023/05/17 20:43
- Name: Ziba Torkashvand <email@example.com>
- Dear Dr. Yamaguchi,
Thank you very much for your reply.