Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1883 Dec 14th 1:51 pm
Edoapra

Jump to page 1Prev 2511121314151617Next 25Last
Thread Title Replies Views Last Action
Problem with frozen atoms
Started By : Jfruggera
1 888 May 31st 8:45 am
Bylaska
HF1D: Insufficient scratch space
Started By : Logsdail
2 826 May 13th 5:17 am
Logsdail
Spin-orbit parameters
Started By : SP
0 553 May 6th 11:15 am
SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
Started By : SP
0 424 May 2nd 1:39 pm
SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
Started By : Alarcj
2 769 Apr 29th 4:47 pm
Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged
Started By : Alarcj
0 634 Apr 29th 4:44 pm
Alarcj
bad gga
Started By : Godzilla
0 516 Apr 29th 3:38 pm
Godzilla
Error: geom_verify_coords failed
Started By : Zahrt
0 1024 Apr 29th 1:28 pm
Zahrt
Making movies with rasmolmovie
Started By : Alarcj
1 960 Apr 25th 11:00 am
Edoapra
Raman and vibrational modes
Started By : Alarcj
1 1019 Apr 25th 10:52 am
Edoapra
How to read the eigenvalues from the output?
Started By : Raul l
0 659 Apr 24th 9:01 pm
Raul l
Performance of NWCHEM-6.5
Started By : Makhyoun
0 607 Apr 21st 8:44 pm
Makhyoun
Expectation value of S2
Started By : Rasmus
0 1024 Apr 15th 6:26 am
Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 808 Apr 11th 1:33 am
Logsdail
MCSCF problem (cannot create CI vector)
Started By : Nesquik91
0 664 Apr 3rd 6:15 pm
Nesquik91
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 1135 Apr 1st 8:17 am
Chemje
error running nwchem_openmpi in parallel
Started By : Rasmus
2 7410 Mar 31st 12:34 am
Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
Started By : Satvinder singh
3 5576 Mar 30th 12:19 pm
Edoapra
Excited state geometry optimization
Started By : Amir physicalchemist
0 684 Mar 25th 12:19 pm
Amir physicalchemist
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 840 Mar 24th 9:07 am
Sean
Concatenating input files changes the Electron Transfer Coupling Energy
Started By : Tkemper
0 799 Mar 21st 10:10 am
Tkemper
Minnesota density functionals crash w/NWXC and shielding properties
Started By : Mernst
1 1873 Mar 16th 5:43 pm
Edoapra
Problem with numerical frequency calculation
Started By : Olanky
2 1466 Mar 16th 1:56 pm
Olanky
XC functionals in PSPW
Started By : Godzilla
0 663 Mar 16th 12:16 pm
Godzilla
Copper calculation with ECP
Started By : Godzilla
0 911 Mar 16th 11:49 am
Godzilla

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2511121314151617Next 25Last



Who's here now Members 1 Guests 3 Bots/Crawler 9
Mdsimulationgroup


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