Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
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how to use `basis.basis_set` to override default path for basis set? #8
Can you tell me how/where to use basis.basis_set to override the basis set directory? TOPDIR is different on the login and compute nodes of my system, so I need to replace /storage/home_intel/jrhammo with /home. Of course I can do this manually and recompile, but then I cannot run on the login node for debugging.
Tue Nov 3 23:03:38 2015: Starting task: h2o-pvdz.molecule
terminate called after throwing an instance of 'aquarius::input::BasisSetNotFoundError'
what(): /storage/home_intel/jrhammo/AQ-CTF/aquarius/basis/cc-pVDZ
Can you tell me how/where to use
basis.basis_setto override the basis set directory? TOPDIR is different on the login and compute nodes of my system, so I need to replace/storage/home_intel/jrhammowith/home. Of course I can do this manually and recompile, but then I cannot run on the login node for debugging.Thanks!