part1 Success Antechamber

Task Info

Created Time

3/9/2020 3:15:46 PM

Updated Time

3/9/2020 3:15:56 PM


Output Files


Output Message

Warning: the assigned bond types may be wrong, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase PSCUTOFF in define.h and recompile bondtype.c Be cautious, use a large value of PSCUTOFF (>100) will significantly increase the computation time Sorry, RESP charge needs a Gaussian output file (gout) with -gv = 0 or a gesp file with -gv = 1

Error Message