SAPT


Topic Replies Activity
About the SAPT category 1 March 30, 2019
The total binding energy in SAPT energy decomposition turns out to be positive 5 August 15, 2019
SAPT with ECP for Iodine atom 4 August 3, 2019
SAPT (DFT) issues 2 July 26, 2019
Fatal Error: A Matrix is not SPD 2 July 25, 2019
Bug in the E(30)ind SAPT correction? 3 July 12, 2019
Higher order SAPT with RI for heavier elements 2 May 23, 2019
Unusually High Electrostatic Energy for Ionic Systems w/ SAPT2+3? 6 May 14, 2019
MinAO file extension 2 May 9, 2019
**Fatal Error: SCF::DF: Disk based algorithm requires 3 May 8, 2019
SAPT(DFT) wB97X-V Error 7 May 2, 2019
Interaction between transition metal and waters 3 May 2, 2019
Is this statement about the SAPT analysis true? 12 June 13, 2019
sSAPT Scaling term and F-SAPT 4 April 12, 2019
F/I SAPT0 problem with three fragments 2 April 5, 2019
About SAPT (DFT) 3 March 29, 2019
Open-shell sapt calaculation 14 May 26, 2019