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Displaying 25 results for: Xiongyan21 Topics
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No rule to make NWCHEM target
Started By : Xiongyan21
1 36 Jan 16th 10:49 am
Edoapra
Compiling NWChem
What does the warning mean in the Phonon spectra example
Started By : Xiongyan21
0 14 Jan 15th 3:51 am
Xiongyan21
NWChem functionality
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 49 Jan 4th 7:35 pm
Xiongyan21
Running NWChem
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 462 Jan 2nd 8:38 pm
Xiongyan21
Running NWChem
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 186 Oct 31st 10:34 pm
Xiongyan21
General Topics
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 183 Oct 18th 7:55 pm
Xiongyan21
Running NWChem
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 222 Sep 5th 3:32 pm
Xiongyan21
Running NWChem
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 270 Aug 15th 2:50 am
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 464 May 17th 8:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 619 May 6th 10:33 pm
Xiongyan21
General Topics
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 464 Apr 1st 5:46 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 1491 Mar 10th 7:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 518 Mar 4th 8:18 pm
Xiongyan21
Running NWChem
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM?
Started By : Xiongyan21
0 471 Feb 21st 6:56 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 can run on macOS Mojave 10.14.3
Started By : Xiongyan21
0 458 Feb 14th 3:58 am
Xiongyan21
Compiling NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 569 Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 487 Jan 18th 7:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 2064 Jan 14th 12:47 am
Dkumar.rav
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 350 Jan 8th 10:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 441 Jan 5th 3:41 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 889 Aug 23rd 2:20 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 451 Apr 6th 8:05 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 826 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 859 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 686 Jan 11th 10:53 pm
Xiongyan21
Running NWChem
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