Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Thanks a lot.
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 static dielectric constant of mixed solvent in gaussian?
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
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).
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
Thanks for your reply
You can help change keywords NLMO?
best regards
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
Yes
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
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.
Pages: 1