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 2519202122232425Next 25Last

Thread Title	Replies	Views	Last Action
cphf_solve2:SCF residual greater than 1d-2: What's this mean?	3	3764	Oct 15th 1:08 pm Gomez77
small Ni cluster convergence	9	1712	Oct 14th 8:01 pm Xiongyan21
open shell mp2 directive	3	1469	Oct 13th 1:46 pm Edoapra
Increasing number of iterations	2	2129	Oct 13th 12:28 am Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3	0	741	Oct 10th 3:22 am Yoge
convergence issue for a small Zn cluster	2	1194	Sep 23rd 11:11 am Holyriver6
arm chair CNT cannot converge	2	1154	Sep 23rd 10:26 am Holyriver6
can we have pseudopotentials with atomic basis sets	2	1434	Sep 21st 8:11 am Holyriver6
number of excited states in mcscf	0	764	Sep 19th 7:43 pm Vitoversace
nwchem can't find libmpi_f90.so.1	1	3314	Sep 11th 1:34 pm Edoapra
Geometry optimization with DFT-D3	4	2105	Sep 2nd 6:59 am Bob79
BSSE and MP2 part error XYG3 functional	6	2457	Sep 1st 10:47 am Guillaume
Memory UHF-based TCE	2	1304	Aug 31st 8:52 pm Yjiao03
SO-DFT single point convergence problem	0	1102	Aug 27th 1:20 pm Navneet
TCE error	1	1401	Aug 24th 4:42 pm Edoapra
electronic coupling from CDFT	11	4536	Aug 24th 11:47 am Edoapra
BSSE input MPI abort communication error and XYG3 functional	7	2072	Aug 17th 1:27 am Guillaume
how to work with more that 25000 point charges.	2	1524	Aug 12th 4:57 pm Edoapra
Fail to converge	1	1485	Aug 12th 9:27 am Sean
Problem in the input ("invalid active atom" error)	0	1120	Aug 4th 3:43 pm Kucukkal
CDFT Convergence Issues	1	2097	Jul 29th 1:28 pm Edoapra
CDFT for C60-rubrene	3	1795	Jul 29th 1:19 pm Edoapra
CPKS Not Converged	0	965	Jul 29th 8:43 am Gayverjr
Error Reading d-aug-cc-pvdz	2	1256	Jul 24th 1:15 pm Gayverjr
Is 256G PCIe based-SSD enough for most calculations?	0	1344	Jul 24th 7:03 am Xiongyan21

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 2519202122232425Next 25Last