VASP

How to Calculate the Electrostatic Potential of Molecules Using VASP, Multiwfn, and VMD

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How to Calculate the Electrostatic Potential of Molecules Using VASP, Multiwfn, and VMD

The common method for calculating the electrostatic potential of molecules is using Gaussian software, but what many do not know is that VASP can also be used. The specific method is as follows: (1) Optimize the molecular structure; (2) Perform static calculations: Add parameters to the INCAR file to generate CHGCAR and LOCPOT (LCHARG = … Read more

Setting GCC Version When Installing VASP on Ubuntu

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Setting GCC Version When Installing VASP on Ubuntu

Currently, supercomputing servers and individual servers are increasingly using the Ubuntu system, especially after the CentOS7 system, which is widely used, has stopped updating. When using the Windows system’s built-in subsystem for computational practice, the installation and acquisition of Ubuntu are more convenient and straightforward. Installing VASP in the initial environment of Ubuntu requires configuring … Read more