NECI_STABLE
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ghb24
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
Dear developers, I am currently trying to compile and run NECI on my notebook. I am able to compile the code, but starting any kind of calculation with NECI, the...
In the tutorial, the link to the FCIDUMP file of the example results into a "Link not found" message. Could you fix the link or upload the FCIDUMP file to...
Dear all, After compiling the code, I tried the test case from the manual. Apparently, some keywords are outdated and thus not accepted anymore by NECI. Below, there is an...
If the hostname makes the string longer than the box then we get the failure below. This was with commit `d7a9e87ed6a4a29479dc25fbf36a7bb556c3f5a3`. ``` -- -- +---------------------------------------------------+ -- | NECI configuration now...
I can run kmneci with the realtime block, but the only file that is outputted is popsfile.n.h5 (n is an integer). As I need the time-evolution of the Green's function,...
When building the latest version of NECI (commit 558e88c5ae6c30d0505a9badbc69111be0866ba1) with GCC 12.3.0, we're consistently seeing segfaults in the tests, even when a lot of memory is available on the system...
Hello, I was looking through the examples and I saw an example of a periodic hubbard model in an FCIDUMP file, several actually. But I dont undarstant how it is...
Hi there, I'm a beginner working with QMC and trying to set up a FCIMQC calculation using NECI for a C₁₆ cyclocarbon, focusing on the full π-electron active space (32...
