OK… the problem is without the KMP_DUPLICATE_LIB_OK=TRUE setting I get the error message:
“OMP: Error #15: Initializing libiomp5.so, but found libiomp5.so already initialized.
OMP: Hint: This means that multiple copies of the OpenMP runtime have been linked into the program. That is dangerous, since it can degrade performance or cause incorrect results. The best thing to do is to ensure that only a single OpenMP runtime is linked into the process, e.g. by avoiding static linking of the OpenMP runtime in any library.”
It sounds like I need to recompile the code. My friend also said this issue may have arisen because I first downloaded the psi4conda binary before compiling psi4 from github, With this in mind, do you have any suggestions for recompiling the code?