| Thread Title |
Replies |
Views |
Last Action |
molecular orbitals conversion from .movecs to .txt
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2 |
3055 |
May 13th 7:51 am
Wl |
optimization in DFT-D3
|
3 |
4146 |
May 7th 12:13 pm
Bert |
NWChem 7 to be released soon?
|
1 |
1847 |
May 6th 2:46 pm
Jean |
VSCF PES for a linear molecule
|
2 |
2317 |
May 3rd 12:13 am
Andrewb |
pspw_dplot
|
2 |
1707 |
May 2nd 4:16 pm
Makhyoun |
Error in input file:
|
1 |
1654 |
Apr 30th 9:07 am
Bert |
doubts in input file: error atomscf
|
1 |
2945 |
Apr 30th 9:05 am
Bert |
Relativistic basis
|
1 |
1755 |
Apr 30th 9:00 am
Bert |
how to output wavefunctions
|
1 |
2086 |
Apr 22nd 3:22 pm
Bert |
units for plane wave cutoffs
|
1 |
1741 |
Apr 22nd 8:05 am
Ajpalace |
Memory Problem in TDDFT Calculation using NWChem 6.1.1
|
8 |
6195 |
Apr 19th 1:46 am
Davide68 |
DFT-D3 and CGMIN option
|
1 |
1894 |
Apr 8th 1:13 pm
Huub |
Fermi level relative to ...?
|
0 |
1898 |
Apr 8th 6:42 am
Davisneale |
How do I post messages containing code?
|
1 |
1815 |
Mar 26th 8:59 am
Bert |
ET module
|
3 |
2018 |
Mar 8th 12:51 pm
Bert |
which graphic tools should I choose for the output result of NWchem?
|
10 |
9921 |
Mar 7th 3:06 am
P99 |
post installation problem "0:0:ga_orthog: hard zero:: 1 and ARMCI DASSERT fail. armci.c:ARMCI_Error
|
10 |
4299 |
Mar 6th 11:42 am
Huub |
NWChem on BlueGene/Q systems, especially Cineca FERMI
|
1 |
2023 |
Mar 5th 9:35 am
Bert |
InF3 geometry
|
1 |
1947 |
Feb 25th 11:28 am
Bert |
optimization failed
|
1 |
2215 |
Feb 25th 11:25 am
Edoapra |
Segmentation fault
|
2 |
2694 |
Feb 25th 11:02 am
Edoapra |
ARMCI DASSERT fails when running NWCHEM on 512 cores
|
1 |
2041 |
Feb 19th 11:53 am
Edoapra |
NWChem GPU Modules
|
3 |
3004 |
Feb 12th 3:45 pm
Edoapra |
How to setup "ecp"?
|
1 |
2565 |
Feb 8th 11:09 am
Edoapra |
Lower energy with larger basis set
|
1 |
2916 |
Jan 21st 10:33 am
Bert |
Fractional occupation
|
2 |
2636 |
Jan 21st 6:23 am
Vhs |