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
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
Junk.xxx files keep rewriting	4	1894	Feb 19th 8:42 am Olanky
Raman - no failure report without damping	8	3039	Feb 17th 5:11 pm Manfred
(Solved) Energy increases with task dft optimize	2	1580	Feb 16th 5:46 pm Dongsunyoo
Using Long Range Corrected DFT Functionals	2	1063	Feb 15th 4:12 pm Hodg4890
Segmentation Violation error / ARMCI DASSERT fail	5	2855	Feb 15th 6:40 am Ivo
geometry optimization - Load of old vectors failed	2	1723	Feb 11th 3:09 am Stanos4
CDFT and CGMIN ???	0	890	Feb 10th 1:32 pm Acapobia
Transition state search from frequency calculation	3	2125	Feb 9th 3:07 am Rasmus

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