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#2 Re: Quantum Chemistry » BSSE corrected binding Gibbs free energies » 2022-08-25 13:38:43

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

#3 Re: Quantum Chemistry » BSSE corrected binding Gibbs free energies » 2022-08-19 17:23:59

Dear prof.Tian Lu
How can I calculate the static dielectric constant of mixed solvent in gaussian?
Best regards
Behnam Dehbandi

#4 Re: Quantum Chemistry » BSSE corrected binding Gibbs free energies » 2022-08-18 15:02:56

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

#5 Re: Quantum Chemistry » executing multiple wfn files for ELF analysis automatically » 2022-01-26 16:38:43

I added the keyword LQA in the route section. Unfortunately just calculate 3 point but  the route section contain # irc=(calcfc,maxpoints=15) m062x/6-311++g(d,P).

#6 Re: Quantum Chemistry » executing multiple wfn files for ELF analysis automatically » 2022-01-26 15:36:46

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.

#7 Re: Multiwfn and wavefunction analysis » Generating 47 files NBO from Multiwfn » 2020-08-02 04:49:29

Dear Professor Lu
Thanks for your reply
You can help change keywords NLMO?
best regards

#8 Re: Multiwfn and wavefunction analysis » Generating 47 files NBO from Multiwfn » 2020-08-01 13:14:01

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

#10 Re: Multiwfn and wavefunction analysis » Fukui f+, f- calculating formula » 2020-04-13 18:19:42

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

#11 Re: Multiwfn and wavefunction analysis » Fukui f+, f- calculating formula » 2020-04-09 18:43:07

Hi Dr Tian Lu
I want to calculate the fukui function.
I have 10 samples.
Unfortunately, several output files are generated, neutral, anion, and cation, but for some, anion output is not generated, and some cation samples are not.
Error 502 is found in Gaussian.
Please help me.
Best regards
Behnam dehbandi
*******

No special actions if energy rises.
EnCoef did   100 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UM062X) =  -4021.89078842     A.U. after  129 cycles
             Convg  =    0.5974D-05             -V/T =  2.0070
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7948 S= 0.5222
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.7948,   after     0.7518
DiagDN has N=  1317 LTot=  3985 but NE2=     3 cannot use DSYEVD.
Convergence failure -- run terminated.

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