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Displaying 25 results for: Xiongyan21 Topics
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Hyperpolarizability of HF
Started By : Xiongyan21
7 98 Apr 5th 9:02 pm
Xiongyan21
Running NWChem
Can NWCHEM calculate nonlinear optical properties of polymers?
Started By : Xiongyan21
0 19 Apr 1st 8:23 pm
Xiongyan21
NWChem functionality
Compilation of NWCHEM7.0.0 is successful on Ubuntu18.04
Started By : Xiongyan21
7 76 Mar 29th 3:21 am
Xiongyan21
Compiling NWChem
Can Intel MKL make NWCHEM faster in fluorescence calculation?
Started By : Xiongyan21
0 49 Mar 11th 8:31 pm
Xiongyan21
Running NWChem
No rule to make NWCHEM target
Started By : Xiongyan21
2 267 Jan 29th 3:27 am
Xiongyan21
Compiling NWChem
What does the warning mean in the Phonon spectra example
Started By : Xiongyan21
0 92 Jan 15th 4:51 am
Xiongyan21
NWChem functionality
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 134 Jan 4th 8:35 pm
Xiongyan21
Running NWChem
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 563 Jan 2nd 9:38 pm
Xiongyan21
Running NWChem
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 267 Oct 29th 5:47 pm
Xiongyan21
General Topics
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 278 Oct 18th 8:55 pm
Xiongyan21
Running NWChem
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 282 Sep 5th 4:32 pm
Xiongyan21
Running NWChem
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 311 Aug 15th 3:50 am
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 531 May 17th 9:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 696 May 6th 11:33 pm
Xiongyan21
General Topics
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 534 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 1590 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 647 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM?
Started By : Xiongyan21
0 555 Feb 21st 7:56 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 can run on macOS Mojave 10.14.3
Started By : Xiongyan21
0 543 Feb 14th 4:58 am
Xiongyan21
Compiling NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 652 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 580 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 2178 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 406 Jan 8th 11:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 500 Jan 5th 4:41 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 954 Aug 23rd 3:20 am
Xiongyan21
Compiling NWChem
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