Multiwfn forum

Dear prof.Tian Lu

I would like to calculate (eps=??) for mixed solvents such as binary solvent (DMSO: Water=9:1 v/v).

Best regards
Behnam Dehbandi

Dear prof.Tian Lu

How can I calculate the mixture of solvent in gaussian? How will I specify the mixture of solvents in gaussian inputs? also, How can I  calculate free Gibbs  G salvation with different mole fractions?

Best regards
Behnam Dehbandi

Hi Dear Professor Tian Lu
I try to do IRC calculations in Gaussian16. The calculations end with error termination and at the end of the .log file, there is a message:

CORRECTOR INTEGRATION CONVERGENCE:
   Recorrection delta-x convergence threshold:    0.010000
   Delta-x Convergence NOT Met
A maximum number of corrector steps exceded.

Dear Professor Lu
In nbo calculations, the output file does not end Normal termination.
What could be the cause of this?

# m062x/6-31g(d) pop=nboread
...

filye output
...
1304. BD*(   1) C  76 - C  77          0.02586     0.62533   
  1305. BD*(   1) C  76 - C  80          0.02297     0.57956   
  1306. BD*(   1) C  77 - C  78          0.02911     0.57559   
  1307. BD*(   2) C  77 - C  78          0.47705     0.07118  1316(v),1287(v),270(v)
                                                    271(v),1292(r),1306(g)
                                                    1049(g),1039(g),1301(r)
                                                    1234(r),1283(r),1168(r)
                                                    1276(r),1260(r),1308(g)
                                                    1202(r)
  1308. BD*(   1) C  78 - C  79          0.02724     0.61150   
  1309. BD*(   1) C  78 - C  82          0.02922     0.61459   
  1310. BD*(   1) C  80 - C  81          0.01258     0.66219   
  1311. BD*(   2) C  80 - C  81          0.17995     0.10426  1316(v),270(v),1310(g)
                                                    1069(g),1079(g),1080(g)
  1312. BD*(   1) C  80 - H  87          0.01322     0.54380   
  1313. BD*(   1) C  81 - C  82          0.02275     0.57643   
  1314. BD*(   1) C  81 - H  88          0.01277     0.54298   
  1315. BD*(   1) C  82 - C  83          0.02055     0.61225   
  1316. BD*(   2) C  82 - C  83          0.36821     0.07798  1307(v),1199(v),1311(v)
                                                    1315(g),1099(g),1089(g)
                                                    1234(r),1266(r)
  1317. BD*(   1) C  83 - H  89          0.01347     0.53592   
       -------------------------------
              Total Lewis  515.85098  ( 95.8831%)
        Valence non-Lewis   21.15245  (  3.9317%)
        Rydberg non-Lewis    0.99657  (  0.1852%)
       -------------------------------
            Total unit  1  538.00000  (100.0000%)
           Charge unit  1    0.00000

NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:
NLMO:  NTime=     10000 OffTop= 7.87D-03 Done= 1.00D-06
NLMO:  NTime=     20000 OffTop= 3.36D-03 Done= 1.00D-06
NLMO:  NTime=     30000 OffTop= 1.93D-03 Done= 1.00D-06

Hi Dr Tian Lu
Thank you very much for help
Follow the previous question about the error of convergence of Gamess
software?
Best regards
BehnamDehbandi