Gaussian 16 Revision C.01 High Quality

Rev C.01 shows significantly better scalability above 16 cores due to improved Fock matrix construction and grid distribution. For new users or those migrating from older Gaussian versions, here are typical input structures exploiting Rev C.01 features. Example 1: Geometry optimization with a new functional %chk=benzene_opt.chk %nprocshared=16 %mem=32GB #p opt freq wB97X-V/def2-TZVPPD scrf=(smd,solvent=water) Optimization of benzene with range-separated functional and solvation

Given that many journals (e.g., J. Chem. Phys. , J. Phys. Chem. A ) require reporting the exact Gaussian revision used, citing is still perfectly acceptable and recommended for work done through 2023–2025. gaussian 16 revision c.01

0 1 C 0.000000 1.396268 0.000000 C 1.209205 0.698134 0.000000 ... With each successive version and revision

Introduction In the realm of computational chemistry, few software packages command the respect and widespread adoption of Gaussian. Since its inception, Gaussian has been a cornerstone for researchers modeling molecular electronic structures, reaction pathways, spectroscopic properties, and numerous other quantum chemical phenomena. With each successive version and revision, the software undergoes refinement—bug fixes, performance enhancements, and the introduction of new algorithms. the software undergoes refinement—bug fixes

: Mean absolute deviation (MAD) for reaction energies remained identical to Rev B.01 within 0.02 kcal/mol, confirming numerical stability. Parallel Scaling (DFT B3LYP/6-311+G(d,p), 100 atoms, water cluster) | Cores | Speedup (Rev B.01) | Speedup (Rev C.01) | |-------|--------------------|--------------------| | 1 | 1.00 | 1.00 | | 8 | 5.90 | 6.40 | | 16 | 9.20 | 12.10 | | 32 | 12.50 | 20.30 |

Here %UseHDF5=yes reduces disk writes for the auxiliary basis set. #p td=(nstates=10,root=1) b3lyp/6-31+G(d,p) scrf=(pcm,solvent=ethanol) UV-Vis spectrum of coumarin 0 1 ...

: Rev C.01’s SCF default for wB97X-V uses dense grids (Int=Fine) automatically. Example 2: RI-MP2 single-point energy with parallel efficiency #p RI-MP2/cc-pVTZ Freq=noraman %UseHDF5=yes %LindaWorkers=node01:4,node02:4 RIMP2 on large supramolecular complex 0 1 [coordinates]