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
TDDFT Excited state geometry relaxation goes up in energy.	0	1901	Jun 5th 10:57 am Obm
error ival=5	5	1540	May 28th 9:02 am Cchang
Nwchem suspends after running for few hours !!	0	1068	May 26th 12:07 am Neo
dependency of convergence on grid size	0	1060	May 21st 10:54 pm Neo
Segment file in md	0	1317	May 6th 8:55 am Saeed1
rtdb problem	8	2145	May 4th 2:33 am CoolEsza
nwchem changing geometry	2	1515	May 2nd 8:48 am Rpmuller
Floating Point Exception using shared file IO with TCE	6	3219	May 2nd 2:35 am Xiongyan21
memory_total ignored in $HOME/.nwchemrc?	1	1199	Apr 30th 2:38 pm Mernst
Converting MD trajectories from NWChem to anything VMD can read.	4	6323	Apr 29th 5:17 pm Jhammond
0:0:movecs_write: ma failed	2	1528	Apr 24th 1:20 am TUD NWCHEM
ga_add:All three arrays must be on same group for ga_add:Received an Error in Communication	2	1260	Apr 22nd 5:46 am Attacc
ARMCI_ONESIDED_SIZEOF_IREQ	5	1847	Apr 21st 10:55 am Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore	1	1467	Apr 16th 2:12 pm Edoapra
mp2 interaction energy	0	1090	Apr 14th 5:25 am Neo
solved thanks!	0	1026	Apr 6th 9:20 am Yghadar
biphenylacetylene failed to create z-matrix (auto-z)	0	1415	Apr 5th 6:04 am Vladimir
Output XYZ file	3	4395	Apr 4th 1:14 am Jwkeller
BNL UV calcuation error "one spin state at a time"	3	2317	Mar 31st 1:58 pm Sean
Diffuse Basis set error	9	1835	Mar 26th 1:08 pm Edoapra
missed atoms of plane wave calculation	0	1007	Mar 24th 5:30 am Saeed1
losing some atoms of input	0	1716	Mar 16th 8:40 am Saeed1
forrtl: severe (71): integer divide by zero	0	3328	Mar 16th 1:45 am Puneet336
When memory is not enough	3	2509	Mar 15th 6:56 pm Vladimir
TDDFT excitation symmetry broken for LC-DFT?	0	1716	Mar 10th 5:28 pm Mpjohans
convergence of wavefunction	0	1662	Mar 9th 10:54 pm Deepthi

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