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Raman and vibrational modes
Started By : Alarcj
1 527 Apr 25th 10:52 am
Edoapra
Running NWChem
Bug in Raman code: How to patch?
Started By : Alarcj
1 663 Apr 25th 10:48 am
Edoapra
Compiling NWChem
unknown SCFTYPE error
Started By : Neo
1 585 Apr 14th 11:38 am
Edoapra
General Topics
convergence fails during mp2 calculations
Started By : Neo
2 604 Apr 10th 10:10 pm
Neo
General Topics
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 658 Apr 1st 8:17 am
Chemje
Running NWChem
error running nwchem_openmpi in parallel
Started By : Rasmus
2 3801 Mar 31st 12:34 am
Rasmus
Running NWChem
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
Started By : Satvinder singh
3 2711 Mar 30th 12:19 pm
Edoapra
Running NWChem
compiling conflict
Started By : Rasmus
2 755 Mar 30th 4:48 am
Rasmus
Compiling NWChem
Minnesota density functionals crash w/NWXC and shielding properties
Started By : Mernst
1 1535 Mar 16th 5:43 pm
Edoapra
Running NWChem
ZORA fails with external point charges
Started By : Jacekj
1 586 Mar 4th 11:24 am
Edoapra
Running NWChem
Segmentation Fault
Started By : Bikash
6 923 Feb 26th 5:37 pm
Bikash
Running NWChem
FASTESP
Started By : P99
1 721 Feb 25th 10:59 am
Edoapra
General Topics
6.6 cosmo segmentation violation
Started By : Ivo
6 844 Feb 22nd 8:12 am
Ivo
Running NWChem
Junk.xxx files keep rewriting
Started By : Olanky
4 891 Feb 19th 7:42 am
Olanky
Running NWChem
Cuda compiling1 2
Started By : KAZat
21 2929 Feb 18th 12:23 am
KAZat
Compiling NWChem
Raman - no failure report without damping
Started By : Manfred
8 1332 Feb 17th 4:11 pm
Manfred
Running NWChem
(Solved) Energy increases with task dft optimize
Started By : Dongsunyoo
2 628 Feb 16th 4:46 pm
Dongsunyoo
Running NWChem
Windows 7 64-bit install
Started By : Craigwb
3 1868 Feb 15th 12:18 pm
Edoapra
Compiling NWChem
Error: Function `GA_MPI_Comm_pgroup_default' implicitly converted to pointer at util_getppn.c:45
Started By : Mbanck
2 1185 Feb 15th 10:47 am
Edoapra
Compiling NWChem
Segmentation Violation error / ARMCI DASSERT fail
Started By : Cgaul
5 1626 Feb 15th 5:40 am
Ivo
Running NWChem
Transition state search from frequency calculation
Started By : Rasmus
3 630 Feb 9th 2:07 am
Rasmus
Running NWChem
Feature request: write entropy to RTDB
Started By : Drhaney
1 621 Feb 8th 9:25 am
Edoapra
NWChem functionality
Problems in steric energy calculation
Started By : Alison.pacheco
2 610 Feb 3rd 3:16 pm
Alison.pacheco
Running NWChem
ld: cannot find -lpython2.7
Started By : Gwolosh
13 1734 Feb 3rd 4:40 am
Gwolosh
Compiling NWChem
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1104 Jan 26th 2:33 am
Glaws003
Running NWChem
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