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

Jump to page 1Prev 253456789Next 25Last

Thread Title	Replies	Views	Last Action
Can optical rotation calculation with dft use aug-cc-pvdz	1	438	Sep 5th 4:32 pm Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module	1	605	Aug 30th 9:20 am Florianj
SCF residual greater than 1d-2 error for Raman calculation	3	414	Aug 29th 10:01 am Edoapra
Post-treatment of water RT-TDDFT exercise	0	379	Aug 28th 8:08 am Mukkore
error load output with gabedit 2.5.0 nwchem 6.8	5	527	Aug 27th 9:24 am Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8	0	363	Aug 26th 9:11 am Marcel
I/O error for NWCHEM	1	470	Aug 21st 4:28 pm Edoapra
Local ECP potential is zero and ignored	4	1411	Aug 21st 9:17 am Edoapra
Problems with negative frequencies	4	1156	Aug 19th 3:07 pm Edoapra
cphf_solve2 issues for vibrational calculation in version 6.8.1	3	457	Aug 19th 9:47 am IGClayson
Negative frequency with MP2	0	395	Aug 17th 6:56 am Jcpkato
Can NWCHEM search MECP like GAMESS	2	441	Aug 15th 3:50 am Xiongyan21
scf input directive not recognized	0	316	Aug 8th 3:50 pm Alysonts
ioctl error when using nwchem with ase	1	469	Aug 5th 12:05 pm Edoapra
RT TDDFT Electric Field phase	0	342	Aug 5th 9:48 am Matrix2017
Memory Error	3	431	Aug 2nd 9:15 am Edoapra
Description of geometry in output file	1	400	Jul 31st 10:29 am Edoapra
error load output with gabedit 2.5.0 nwchem 6.8	0	0	Jul 30th 7:52 am Marcel
error load output with gabedit 2.5.0 nwchem 6.8	0	0	Jul 30th 7:50 am Marcel
error load output with gabedit 2.5.0 nwchem 6.8	0	0	Jul 30th 7:49 am Marcel
"cpsi_data_alloc: out of heap memory" error	0	391	Jul 27th 12:48 pm Sergbuto
Implicit solvent for plane wave dft?	0	312	Jul 26th 7:01 am Florianj
Optimization of H2O	2	494	Jul 23rd 6:16 pm Hong420
Electron transfer based on CDFT	1	1561	Jul 22nd 3:31 pm Nishat
SCF energy of the NWChem sample (H2O)	15	885	Jul 10th 6:31 pm Hong420

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 253456789Next 25Last