Running NWChem

Announcement's	Replies	Views	Last Action
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
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
module Analyze	1	1272	Mar 1st 4:46 pm Tjerk
Problems with frequency calculations	1	1636	Feb 29th 10:12 am Sean
Segmentation Fault	6	1977	Feb 26th 6:37 pm Bikash
nwpw band energy problem.	0	970	Feb 22nd 9:27 pm Nesquik91
6.6 cosmo segmentation violation	6	1862	Feb 22nd 9:12 am Ivo
initial path with neb	0	1087	Feb 20th 12:42 am Heully

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