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QMD to simulate time-resolved IR
Started By : Xiongyan21
4 101 Apr 15th 9:41 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 143 Apr 1st 6:46 am
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1008 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 111 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM?
Started By : Xiongyan21
0 53 Feb 21st 7:56 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 can run on macOS Mojave 10.14.3
Started By : Xiongyan21
0 66 Feb 14th 4:58 am
Xiongyan21
Compiling NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 227 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 151 Jan 18th 8:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1122 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 88 Jan 8th 11:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 103 Jan 5th 4:41 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 477 Aug 23rd 3:20 am
Xiongyan21
Compiling NWChem
Which input making software can create internals?
Started By : Xiongyan21
0 244 Aug 21st 8:52 pm
Xiongyan21
General Topics
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 275 Apr 6th 9:05 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 518 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 556 Jan 14th 2:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 398 Jan 11th 11:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 621 Jan 11th 6:34 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Has Been Successfully Built on macOS High Sierra with MPICH2 3.2.1
Started By : Xiongyan21
0 492 Jan 8th 8:33 pm
Xiongyan21
Compiling NWChem
Compilation of NWCHEM6.8 Failed on macOS High Sierra with Openmpi 3.0.0_1
Started By : Xiongyan21
0 598 Jan 7th 8:06 pm
Xiongyan21
Compiling NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 1204 Dec 6th 6:15 am
Xiongyan21
Compiling NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 1258 Nov 21st 9:47 pm
Xiongyan21
Compiling NWChem
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 816 Jul 14th 7:13 pm
Xiongyan21
General Topics
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 602 Jul 9th 3:18 am
Xiongyan21
Running NWChem
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1767 Feb 2nd 7:18 am
Xiongyan21
Running NWChem
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