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
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 1296 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
0 1116 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
1 1569 Mar 1st 5:14 pm
Tjerk
prepare error
1 1117 Mar 1st 5:10 pm
Tjerk
md error
1 1221 Mar 1st 5:08 pm
Tjerk
segmentation fault running md example
1 1194 Mar 1st 5:05 pm
Tjerk
Probllems with MD module
1 1398 Mar 1st 5:02 pm
Tjerk
module Analyze
1 1271 Mar 1st 4:46 pm
Tjerk
Problems with frequency calculations
1 1635 Feb 29th 10:12 am
Sean
Segmentation Fault
6 1976 Feb 26th 6:37 pm
Bikash
nwpw band energy problem.
0 969 Feb 22nd 9:27 pm
Nesquik91
6.6 cosmo segmentation violation
6 1861 Feb 22nd 9:12 am
Ivo
initial path with neb
0 1086 Feb 20th 12:42 am
Heully
Junk.xxx files keep rewriting
4 1893 Feb 19th 8:42 am
Olanky
Raman - no failure report without damping
8 3038 Feb 17th 5:11 pm
Manfred
(Solved) Energy increases with task dft optimize
2 1579 Feb 16th 5:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
2 1062 Feb 15th 4:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
5 2854 Feb 15th 6:40 am
Ivo
geometry optimization - Load of old vectors failed
2 1722 Feb 11th 3:09 am
Stanos4
CDFT and CGMIN ???
0 889 Feb 10th 1:32 pm
Acapobia
Transition state search from frequency calculation
3 2124 Feb 9th 3:07 am
Rasmus

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