Andreas Goetz

I am closing this issue because this is not an issue with the code but a user mistake. The 6-31+G(d) basis set does not contain functions for Zn.

CMake serial and MPI build works on macOS 11.4 (Big Sur) using GNU compilers and OpenMPI. There is an issue with newer GNU compilers (version 10, 11). Results for CMake...

This is a desired feature but not on our current roadmap.

The difference in SCF energy for HI is due to ECPs. The def2-SVP basis set uses an 18-electron ECP for iodine. We do not support ECPs. Iodine was removed from...

I assume by silencing you mean cleaning the code by removing variables that are never used.

Ah, OK. Makes sense. But we should use that flag only for libxc. We don't want unused variables to sneak into our code. Thanks!

@multiplemonomials added double precision and double complex LAPACK routines to `sr/lapack`. Both BLAS (`src/blas`) and LAPACK libraries get built by CMake if no system BLAS and LAPACK is available. @Madu86...

It has all we need and more. It does not contain functions for single precision and complex data types but we do not need those. What we could do is...

LAPACK (subset of functions used in QUICK or AMBER) was added. Works with CMake. Needs to be added to configure based build.

@dkchalmers thanks for the clarification. I agree, if the SCF does not converge, then the optimizer should stop and inform the user to investigate. An option to override may be...