ghb24/NECI_STABLE
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
FortranGPL-3.0
Issues
- 8
fciqmc_stats file not outputting after running kmneci with realtime block
#16 opened by AndrewReynoso - 1
- 4
Confusion on <popsfile>.0 in Realtime
#15 opened by AndrewReynoso - 13
Running NECI failes
#13 opened by fstein93 - 4
Broken link to FCIDUMP file in the user manual
#12 opened by fstein93 - 1
Test input does not work
#14 opened by fstein93 - 1
CMake failure if the hostname is too long
#11 opened by branfosj - 5
- 2
Build error with gfortran-10
#6 opened by mbanck - 2
Allow usage of external fypp program
#5 opened by mbanck - 1
Unclear/no license
#2 opened by mbanck - 2
Cant built with gcc 10
#4 opened by Standazwicky - 3
compilation problem
#1 opened by scemama