Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1903 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1969 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5472 Oct 20th 4:12 pm
Edoapra

Jump to page 1Prev 2578910111213Next 25Last
Thread Title Replies Views Last Action
XC functionals in PSPW
Started By : Godzilla
0 330 Mar 16th 1:16 pm
Godzilla
Copper calculation with ECP
Started By : Godzilla
0 450 Mar 16th 12:49 pm
Godzilla
problem in calculating mulliken charge
Started By : Zhenjiang
1 584 Mar 15th 8:36 am
Sean
ZORA fails with external point charges
Started By : Jacekj
1 538 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
Started By : Amir physicalchemist
0 419 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
Started By : Yahcen
1 873 Mar 1st 5:14 pm
Tjerk
prepare error
Started By : Bme
1 471 Mar 1st 5:10 pm
Tjerk
md error
Started By : Lorenzodona
1 601 Mar 1st 5:08 pm
Tjerk
segmentation fault running md example
Started By : Lorenzodona
1 559 Mar 1st 5:05 pm
Tjerk
Probllems with MD module
Started By : Anastasia.phys
1 540 Mar 1st 5:02 pm
Tjerk
module Analyze
Started By : Anastasia.phys
1 477 Mar 1st 4:46 pm
Tjerk
Problems with frequency calculations
Started By : Rasmus
1 575 Feb 29th 10:12 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
3 1126 Feb 26th 8:42 pm
Manfred
Segmentation Fault
Started By : Bikash
6 840 Feb 26th 6:37 pm
Bikash
nwpw band energy problem.
Started By : Nesquik91
0 472 Feb 22nd 9:27 pm
Nesquik91
6.6 cosmo segmentation violation
Started By : Ivo
6 776 Feb 22nd 9:12 am
Ivo
initial path with neb
Started By : Heully
0 471 Feb 20th 12:42 am
Heully
Junk.xxx files keep rewriting
Started By : Olanky
4 823 Feb 19th 8:42 am
Olanky
Raman - no failure report without damping
Started By : Manfred
8 1226 Feb 17th 5:11 pm
Manfred
(Solved) Energy increases with task dft optimize
Started By : Dongsunyoo
2 578 Feb 16th 5:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 487 Feb 15th 4:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
Started By : Cgaul
5 1550 Feb 15th 6:40 am
Ivo
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 561 Feb 11th 3:09 am
Stanos4
CDFT and CGMIN ???
Started By : Acapobia
0 387 Feb 10th 1:32 pm
Acapobia
Transition state search from frequency calculation
Started By : Rasmus
3 581 Feb 9th 3:07 am
Rasmus

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2578910111213Next 25Last



Who's here now Members 0 Guests 1 Bots/Crawler 8


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC