Due to the long and heavy nature of scientific calculations, the need for a highly stable operating system is essential.
This feature is available in CentOS Linux operating system. Because the CentOS Linux operating system allows you to perform heavy and long-term calculations. On the other hand, high security, no need for antivirus, originality and no need to reinstall are other advantages of using CentOS Linux.
IT Lab workstations also offer CentOS Linux for heavy and long-term calculations.
Therefore, following them, I recommend CentOS Linux to install this software.
I have used both Ubuntu and Centos. However, for the Wien2k which has long-term and extremely heavy calculations, I personally prefer to use Centos OS.