Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

Can Quantum Computers Be Useful When There

Formulation of the problem. Quantum computers (see, e.g., 5]) have a potential of speeding up computations in many important problems. For example: By using Grover's algorithm 3, 4], for any given error probability e 0 , we can search for an item in an n-item (un-sorted) database in (p n) steps (where checking that a given element is the desired one is counted as a single step). By contrast, th...

Knowing Afghanistan: Can there be an end to the saga?

War on terrorism, as the motto which formed the cornerstone of global policies of former     neo-conservative administration of the United States, is increasingly becoming ineffective in Afghanistan with the dreaded consequence of spilling over into Pakistan. This inevitable consequence of War on    Terrorism in Afghanistan has brought the West face to face with the ‘nest of terrorism’ that CIA...

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations.

We introduce a database (HAB11) of electronic coupling matrix elements (H(ab)) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for th...

When Is Science 'Ultimately Unreliable'?

This past October, I published an editorial (Blatt, 2015) appraising the social media phenomenon of PubPeer. I raised several issues with the Web site that I maintain do not serve the scientific community and will only entrench many of the underlying attitudes and behaviors that PubPeer claims it seeks to counter. The response tomyeditorial exceededall expectations— in 18 days it garnered 348 c...

“Not Everything That Is Faced Can Be Changed, but Nothing Can Be Changed Until It Is Faced”: A Response to Recent Commentaries