| Thread Title |
Replies |
Views |
Last Action |
CPMD mapping error
|
0 |
221 |
Jan 20th 12:52 pm
Minia8 |
convergence issue
|
0 |
192 |
Jan 16th 10:42 am
Garfield |
Metadynamics with NWChem
|
3 |
1814 |
Jan 13th 12:55 pm
Chukwuk |
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
|
1 |
187 |
Jan 4th 8:35 pm
Xiongyan21 |
QMD to simulate time-resolved IR
|
5 |
644 |
Jan 2nd 9:38 pm
Xiongyan21 |
A question of car-parrinello dynamics
|
0 |
181 |
Dec 27th 4:33 am
Miblyf |
Is there any possible to run qmd module collaborated with SMD model?
|
4 |
408 |
Dec 13th 6:59 pm
Miblyf |
How to control maxiter in "task pspw optimize"?
|
0 |
204 |
Dec 10th 5:37 pm
Jwkeller |
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
|
0 |
216 |
Dec 9th 12:56 am
Chiensh |
ET module (intra-molecular electron transfer coupling calculation)
|
0 |
216 |
Dec 2nd 8:34 pm
Nishat |
relaxed CCSD density matrix
|
2 |
1071 |
Nov 20th 4:30 pm
BogdanRutskoy |
dlot with previous movecs
|
0 |
329 |
Nov 7th 3:52 am
Marcel |
Size of Cube file
|
1 |
319 |
Oct 28th 10:44 am
Edoapra |
scf: no. of closed-shell elecrons is not even
|
1 |
339 |
Oct 23rd 10:02 am
Edoapra |
'noautoz'
|
4 |
2920 |
Oct 22nd 9:57 am
Edoapra |
QA test neb-fch3cland neb-isobutene can converge
|
0 |
350 |
Oct 18th 8:55 pm
Xiongyan21 |
Error in DPlot: VIEW and nOrb > 1 conflict
|
1 |
422 |
Sep 9th 1:38 pm
Edoapra |
Can optical rotation calculation with dft use aug-cc-pvdz
|
1 |
350 |
Sep 5th 4:32 pm
Xiongyan21 |
Problem using dispersion corrections (PBE-D4) in PSPW module
|
1 |
518 |
Aug 30th 9:20 am
Florianj |
SCF residual greater than 1d-2 error for Raman calculation
|
3 |
348 |
Aug 29th 10:01 am
Edoapra |
Post-treatment of water RT-TDDFT exercise
|
0 |
318 |
Aug 28th 8:08 am
Mukkore |
error load output with gabedit 2.5.0 nwchem 6.8
|
5 |
441 |
Aug 27th 9:24 am
Edoapra |
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
|
0 |
270 |
Aug 26th 9:11 am
Marcel |
I/O error for NWCHEM
|
1 |
366 |
Aug 21st 4:28 pm
Edoapra |
Local ECP potential is zero and ignored
|
4 |
1286 |
Aug 21st 9:17 am
Edoapra |
Problems with negative frequencies
|
4 |
1024 |
Aug 19th 3:07 pm
Edoapra |