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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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
Copper calculation with ECP
0 1236 Mar 16th 12:49 pm
Godzilla
problem in calculating mulliken charge
1 1815 Mar 15th 8:36 am
Sean
ZORA fails with external point charges
1 1297 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
0 1117 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
1 1570 Mar 1st 5:14 pm
Tjerk
prepare error
1 1118 Mar 1st 5:10 pm
Tjerk
md error
1 1222 Mar 1st 5:08 pm
Tjerk
segmentation fault running md example
1 1195 Mar 1st 5:05 pm
Tjerk
Probllems with MD module
1 1399 Mar 1st 5:02 pm
Tjerk

Forum >> NWChem's corner >> Running NWChem
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