Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1975 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5477 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Buy Registered IELTS certificates without attending the Exam
Started By : Amadpokabir888
0 448 Jun 13th 6:26 am
Debashree
Erros calculating the raman spectra
Started By : Alarcj
1 746 Jun 6th 1:30 pm
Alarcj
orbital energy for pspw calculations
Started By : Xw213
0 337 Jun 3rd 2:15 pm
Xw213
Problem with frozen atoms
Started By : Jfruggera
1 439 May 31st 9:45 am
Bylaska
HF1D: Insufficient scratch space
Started By : Logsdail
2 416 May 13th 6:17 am
Logsdail
Spin-orbit parameters
Started By : SP
0 293 May 6th 12:15 pm
SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
Started By : SP
0 238 May 2nd 2:39 pm
SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
Started By : Alarcj
2 481 Apr 29th 5:47 pm
Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged
Started By : Alarcj
0 307 Apr 29th 5:44 pm
Alarcj
bad gga
Started By : Godzilla
0 273 Apr 29th 4:38 pm
Godzilla
Error: geom_verify_coords failed
Started By : Zahrt
0 413 Apr 29th 2:28 pm
Zahrt
Making movies with rasmolmovie
Started By : Alarcj
1 544 Apr 25th 12:00 pm
Edoapra
Raman and vibrational modes
Started By : Alarcj
1 461 Apr 25th 11:52 am
Edoapra
How to read the eigenvalues from the output?
Started By : Raul l
0 309 Apr 24th 10:01 pm
Raul l
Performance of NWCHEM-6.5
Started By : Makhyoun
0 330 Apr 21st 9:44 pm
Makhyoun
Expectation value of S2
Started By : Rasmus
0 567 Apr 15th 7:26 am
Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 519 Apr 11th 2:33 am
Logsdail
MCSCF problem (cannot create CI vector)
Started By : Nesquik91
0 432 Apr 3rd 7:15 pm
Nesquik91
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 608 Apr 1st 9:17 am
Chemje
error running nwchem_openmpi in parallel
Started By : Rasmus
2 3336 Mar 31st 1:34 am
Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
Started By : Satvinder singh
3 2384 Mar 30th 1:19 pm
Edoapra
Excited state geometry optimization
Started By : Amir physicalchemist
0 423 Mar 25th 1:19 pm
Amir physicalchemist
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 467 Mar 24th 10:07 am
Sean
Concatenating input files changes the Electron Transfer Coupling Energy
Started By : Tkemper
0 426 Mar 21st 11:10 am
Tkemper
Minnesota density functionals crash w/NWXC and shielding properties
Started By : Mernst
1 1498 Mar 16th 6:43 pm
Edoapra

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