**There's an enormous back-log of posts to add, so don't forget to use google too.**

514. Extracting Frequency data from a gaussian 09 calculation for gnuplot

513. Extracting data from a PES scan with gaussian

512. Briefly: zmatrices in nwchem -- methanol

511. When nwchem PES scans fail to constrain -- autoz failure

506. Extracting optimized structures from a potential energy scan in nwchem

503. (relaxed) PES scanning in Nwchem revisited.

499. Briefly: Drawing NMR sequences using metapost and Mark White's pulse.mp

498. Briefly: Drawing NMR pulse sequences using APSEQ and Mathematica

486. MS data, part IV: Making a stacked spectrum plot using gnuplot

483. MS data, part III: generating a matrix by combining several spectra, and plotting it in gnuplot

483. MS data, part III: generating a matrix by combining several spectra, and plotting it in gnuplot

480. MS data, part II. Plotting and comparing with predicted isotopic enveloped

477. OpenChrom - Dempster

474. MS data, part I: Exporting data as csv from wsearch32, and generating MS assignments using Matt Monroe's molecular weight calculator

462. Olex2 (1.1) on Debian

461. Briefly: setting up SHELX on linux (crystallography)

460. Briefly: Crystallography software: CCSD Mercury

458. Briefly: Converting GRAMS ASP ascii data to two-column ascii data

446. B3LYP and WAH -- the confusion

439. Calculate frequencies from a hessian file from NWChem: example in Octave (matlab)

415. Briefly: making a polyhedral figure in gdis

396. Compiling gromacs 4.6 with gpu support, openblas and fftw3 on debian wheezy

390. NWChem: "Fix collapse/expand in xc_nucder_gen" when using actlist and frequency calc

389. Patches for NWChem 6.1.1 on Debian Wheezy/Testing

388. NWChem, PSPW and Fortran runtime error

380. Modifying NWChem code without a full recompile

363. Generating an image in PyMol

337. Modifying Nwchem 6.1.1 to work with GabEdit

325. Compiling ECCE 6.4 on Debian Testing

318. qmol -- a molecular weight calculator for linux.

294. Bruker 1D processing using octave/matlab

285. Minor bug in ECCE

281. Visualising NWChem output with GabEdit

280. gOpenMol on Debian Wheezy

273. NWChem and COSMO: custom radii

265. shmmax revisited -- and shmall, shmmni

252. Molecular weight calculator in python

251. Isotopic pattern calculator in python

243. My own personal benchmarks for NWChem, gromacs with atlas, openblas, acml on AMD and Intel.

241. pKa, part 3: ccCA in NWChem. Doing something wrong?

240. Harmonic frequency scaling in NWChem

236. Calculating pKa, part 1: Example (attempt) of an isodesmic reaction in NWChem

227. New compute node using AMD FX 8150. Gromacs, nwchem performance and benchmarks.

202. Reproducing the paper: computing organic reduction potentials

198. NWChem -- freeze core and tddft on benzene

195. Frequency calcs in nwchem

190. In deep water: NWChem and COSMO

165. Approach to computing reorganisational energies using nwchem

164. A rough approach to calculating redox potentials using dft

162. PSPW/Carr-Parrinello using ECCE

159. PES scanning of methanol bonds, angles, torsion using nwchem, nwgeom and python

157. Restarting gaussian (g09) job on an SGE system (qsub)

145. Rasmol on ROCKS 5.4.3

143. MD =Ecce + NWChem. 4.Dynamics

142. MD = Ecce + NWChem. 3. Energy

141. MD = Ecce + NWChem. 2. MD Optimize

140. MD = ECCE + NWChem: 1. Prepare

137. Setting up Gaussian g09 on debian --precompiled binaries

135. Oniom in Gaussian --with a little bit of help from gromacs and openbabel

177. Jerry-rigging g09 UV/VIS spectra in gnuplot and/or octave

113. Using ECCE to run NWChem jobs

111. ECCE (NWChem) on Debian, and ROCKS (CentOS)

56. Gromacs -- setting up and running energy minimisation of methanol in water. Using itp files

53. GROMACS -- carbon dioxide in water. Example

Hello:

ReplyDeleteI think that the inability for NWChem to perform MCSCF calculations on excited states of molecules is a serious drawback to using this program. This is possible with GAMESS. What is your opinion in this matter?

Kind regards,

Angelo

I don't think I'm qualified to comment. However, I do remember MCSCF feeling that MCSCF was a lot less intuitively implemented in nwchem than in the other packages. But ultimately, I'm too much of a solution chemist and not enough of a theoretician or computational chemist to authoritatively comment.

Delete