Now I`m calculating some large systems composed of CNTs and some organic molecules using M052x / 3-21G functional level .... My system also includes a transition metal ..... The main problem is always the convergence
Even though I`ve tried many different key words i.e.
SCF=maxcycle=1024
SCF=maxcycle=2048
SCF=maxcycle=3000
SCF=QC
SCF =XQC
But unfortunately, always get the same termination error
Error: software termination
rax fffffffffffffffc, rbx 0000000000000001, rcx ffffffffffffffff
rdx 0000000000000000, rsp 00007fff3b68e180, rbp 00007fff3b68e250
rsi 00007fff3b68e31c, rdi 00000000000040a4, r8 0000003da458fc00
r9 0000000000000020, r10 0000000000000000, r11 0000000000000246
r12 00007fff3b68e31c, r13 0000000000000076, r14 0000000000000000
r15 00007fff3b694bc0
Error: software termination
rax 0000000000004908, rbx 0000000000000000, rcx 0000000000011d2e
rdx 00002af1d62e7ed8, rsp 00007fffd346a6e0, rbp 00007fffd346a950
rsi 0000000000000001, rdi 0000000000000005, r8 0000000000000007
r9 0000000000000002, r10 0000000000000002, r11 0000000000000004
r12 00002af1d63932a8, r13 000000000000ace7, r14 00007fffd346b7b8
r15 00002af1d5a40eb0
Any recommendations will be highly appreciated
Thanks in advance