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Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

EDA calculation is not going to complete

3 days ago I posted about the problem with EDA analysis for Ga, In, and Tl metals [Tl{Mn(CO)4}5]2-.  Now I am facing a problem in the EDA calculation of Tl metal. First I used def2tzvp functional for Tl also but in that case, an error occurred which said that the convergence criterion was not met then I added scf=qc but now the calculation is running for 3 days and has not been completed generally EDA calculation doesn't take more than 8 hrs.
Please can you tell me what error am i facing? I have sent an email of the input file which I made.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: EDA calculation is not going to complete

sobEDA is not compatible with scf=qc. Also, scf=qc is rarely useful. There are many possible ways to solve SCF unconvergence problem in Gaussian, see my blog article http://www.shanxitv.org/61 (written in Chinese, please use Google translator)
Note that there are many EDA methods, when sobEDA is used, please clearly mention its name.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: EDA calculation is not going to complete

So sir for Tl what should correction i need to do

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: EDA calculation is not going to complete

Sir I have tried 4-5 methods by changing the input for sobEDA analysis but in some cases convergence criterion was not met, in some cases total interaction energy was zero. Please can you correct me as I'm new to computational chemistry I didn't get it.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: EDA calculation is not going to complete

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -4082.45835255     A.U. after  129 cycles
            NFock=128  Conv=0.46D-01     -V/T=11.2878
KE= 3.968259118341D+02 PE=-6.000626693329D+03 EE= 1.521342428940D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/apps/rushikesh/SOFTWARES/GAUSSIAN_12JAN/AVX_ENABLED_CPU/tar/g16/l502.exe at Tue Mar 25 09:31:27 2025.
Job cpu time:       0 days  0 hours  5 minutes 28.8 seconds.
Elapsed time:       0 days  0 hours  0 minutes 44.6 seconds.
File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
Error: segmentation violation
   rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
   rdx 00000000000051d8, rsp 00007fff8bbf5c58, rbp 00007fff8bbf61d0
   rsi 000000000000000b, rdi 00000000000051d8, r8  0000000000000020
   r9  0000000000000401, r10 00007fff8bbf5060, r11 0000000000000202
   r12 00007fff8bbf6218, r13 0000000000000000, r14 0000000000000000
   r15 00000000000003e6

Error I'm facing!!!!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: EDA calculation is not going to complete

I just updated sobEDA tutorial package (http://www.shanxitv.org/soft/sobEDA_tutorial.zip), Section 6 is added to sobEDA_tutorial.pdf, which discussed how to solve SCF non-convergence problem.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: EDA calculation is not going to complete

Thank you sir !!!!