Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Erros calculating the raman spectra
1 2025 Jun 6th 1:30 pm
Alarcj
orbital energy for pspw calculations
0 1025 Jun 3rd 2:15 pm
Xw213
Problem with frozen atoms
1 1397 May 31st 9:45 am
Bylaska
HF1D: Insufficient scratch space
2 1248 May 13th 6:17 am
Logsdail
Spin-orbit parameters
0 822 May 6th 12:15 pm
SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
0 695 May 2nd 2:39 pm
SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
2 1158 Apr 29th 5:47 pm
Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged
0 964 Apr 29th 5:44 pm
Alarcj
bad gga
0 798 Apr 29th 4:38 pm
Godzilla
Error: geom_verify_coords failed
0 1612 Apr 29th 2:28 pm
Zahrt
Making movies with rasmolmovie
1 1347 Apr 25th 12:00 pm
Edoapra
Raman and vibrational modes
1 1569 Apr 25th 11:52 am
Edoapra
How to read the eigenvalues from the output?
0 1086 Apr 24th 10:01 pm
Raul l
Performance of NWCHEM-6.5
0 884 Apr 21st 9:44 pm
Makhyoun
Expectation value of S2
0 1419 Apr 15th 7:26 am
Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")
4 1111 Apr 11th 2:33 am
Logsdail
MCSCF problem (cannot create CI vector)
0 1021 Apr 3rd 7:15 pm
Nesquik91
CCSD geometry optimization on the BSSE corrected surface!
7 1677 Apr 1st 9:17 am
Chemje
error running nwchem_openmpi in parallel
2 10335 Mar 31st 1:34 am
Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
3 10629 Mar 30th 1:19 pm
Edoapra
Excited state geometry optimization
0 965 Mar 25th 1:19 pm
Amir physicalchemist
Frequency problem!!!!!!!!!!!
1 1240 Mar 24th 10:07 am
Sean
Concatenating input files changes the Electron Transfer Coupling Energy
0 1061 Mar 21st 11:10 am
Tkemper
Minnesota density functionals crash w/NWXC and shielding properties
1 2244 Mar 16th 6:43 pm
Edoapra
Problem with numerical frequency calculation
2 2776 Mar 16th 2:56 pm
Olanky
XC functionals in PSPW
0 972 Mar 16th 1:16 pm
Godzilla

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