NWChem functionality
Announcement's
Replies
Views
Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
0
9997
Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
0
12336
Dec 14th 2:51 pm
Edoapra
Jump to page
1
Prev 25
3
4
5
6
7
8
9
Next 25
Last
Thread Title
Replies
Views
Last Action
Molekel and Nwchem Ouput
5
3491
Feb 7th 10:53 am
Edoapra
Raman plot point number
6
1025
Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
3
1026
Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
0
626
Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
1
820
Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
0
629
Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
7
3261
Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
0
645
Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
2
961
Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
2
794
Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
0
958
May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
0
898
May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
0
854
Mar 7th 7:01 pm
Dudektria
Problem with optimization
3
2516
Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
2
1509
Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
13
2826
Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)
1
2
23
10962
Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
3
1454
Feb 1st 7:02 am
Sean
Question about calculate transition electric field
4
1136
Jan 22nd 12:47 am
Niri
Dplot question
3
1187
Jan 22nd 12:37 am
Niri
Periodic boundary condition
0
1053
Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
4
1071
Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
0
1042
Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
1
1565
Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
1
1576
Oct 20th 7:30 am
Sean
Forum
>>
NWChem's corner
>> NWChem functionality
Jump to page
1
Prev 25
3
4
5
6
7
8
9
Next 25
Last