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 in calculating mulliken charge
 1 1814 Mar 15th 8:36 am
Sean
ZORA fails with external point charges
 1 1295 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
 0 1115 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
 1 1568 Mar 1st 5:14 pm
Tjerk
prepare error
 1 1116 Mar 1st 5:10 pm
Tjerk
md error
 1 1220 Mar 1st 5:08 pm
Tjerk
segmentation fault running md example
 1 1193 Mar 1st 5:05 pm
Tjerk
Probllems with MD module
 1 1397 Mar 1st 5:02 pm
Tjerk
module Analyze
 1 1270 Mar 1st 4:46 pm
Tjerk
Problems with frequency calculations
 1 1634 Feb 29th 10:12 am
Sean
Segmentation Fault
 6 1975 Feb 26th 6:37 pm
Bikash
nwpw band energy problem.
 0 968 Feb 22nd 9:27 pm
Nesquik91
6.6 cosmo segmentation violation
 6 1860 Feb 22nd 9:12 am
Ivo
initial path with neb
 0 1085 Feb 20th 12:42 am
Heully
Junk.xxx files keep rewriting
 4 1892 Feb 19th 8:42 am
Olanky
Raman - no failure report without damping
 8 3037 Feb 17th 5:11 pm
Manfred
(Solved) Energy increases with task dft optimize
 2 1578 Feb 16th 5:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
 2 1061 Feb 15th 4:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
 5 2853 Feb 15th 6:40 am
Ivo
geometry optimization - Load of old vectors failed
 2 1721 Feb 11th 3:09 am
Stanos4
CDFT and CGMIN ???
 0 888 Feb 10th 1:32 pm
Acapobia
Transition state search from frequency calculation
 3 2123 Feb 9th 3:07 am
Rasmus
No geometry and basis in the database
 6 1962 Feb 8th 3:02 pm
Kayahan
Problems in steric energy calculation
 2 1139 Feb 3rd 4:16 pm
Alison.pacheco
removing constraints after constrained optimization
 1 1092 Feb 3rd 5:05 am
Rasmus

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