SAPT


Topic Replies Activity
About the SAPT category 1 March 30, 2019
sSAPT0 issues: out of disk 5 November 22, 2019
SAPT (DFT) m062x 4 November 20, 2019
SAPT PSIO Error - Scratch to Blame? 2 November 14, 2019
What do the cube-files in I-SAPT visualize? 9 November 6, 2019
Unbelievable induction energy in SAPT0 5 November 4, 2019
Fatal Error: A Matrix is not SPD 9 October 29, 2019
Troubles in SAPT calculation 2 October 28, 2019
DLU solver did not converge 1 October 27, 2019
F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD) 2 October 22, 2019
Is SAPT energy the hydrogen bond energy? 3 October 16, 2019
Running I-SAPT with molecule created "from_array" 2 October 7, 2019
57/5000 I work transition metals dimer. psi4 missing the number of electrons 8 December 3, 2019
'Failed to converge' in sapt calculation 8 September 19, 2019
About SAPT (DFT) 4 September 16, 2019
The total binding energy in SAPT energy decomposition turns out to be positive 8 September 3, 2019
Atomic numbers limit in SAPT? 8 November 1, 2019
SAPT with ECP for Iodine atom 4 August 3, 2019
SAPT (DFT) issues 2 July 26, 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
Open-shell sapt calaculation 14 May 26, 2019