Topic Replies Activity
Problems with Wavefunction object and fchk() interface 16 March 20, 2019
FNO-CCSD(T) for UHF reference 1 March 19, 2019
Confusion About Threading 5 March 18, 2019
How to verify executables from downloads page? 2 March 18, 2019
Is there a solvent model in SAPT0 energy decomposition? 6 March 18, 2019
How to output localized orbitals in cube file format? 3 March 17, 2019
Forces on atoms 5 May 15, 2019
Basis functions evaluation on a user-defined grid 1 March 15, 2019
How to generate the torsion, angle and bond parameters 2 March 15, 2019
Calculate the RESP and AM1-BCC charges of a molecule 4 March 14, 2019
Optimizing (nonstationary) conformations along a manual dihedral angle scan 9 March 14, 2019
How do I prevent Psi from changing my geometry? 8 May 8, 2019
How to tansform densities onto grids? 3 March 8, 2019
How to put the AM1-BCC charges to the input file 2 March 8, 2019
How to use b3lyp and aug-cc-pvdz together 2 March 8, 2019
How to read a already generated Wavefunction from .wfn file 4 March 7, 2019
When does Psi4 support TDDFT calculations? 3 March 4, 2019
How to get electronic integral 4 April 30, 2019
What is the syntax for the Da function? 4 April 29, 2019
Exchange and Coulomb components in HF energy 10 April 29, 2019
How to calculate DFA1@DFA2 7 April 28, 2019
Molden occupancies issue 6 April 28, 2019
Difference between two types of SAPT 1 February 26, 2019
Boys orbital localization 5 February 24, 2019
A detailed article on SAPT is requested 1 February 23, 2019
B3LYP segmentation fault 5 April 22, 2019
About the concept of energy decomposition 13 April 22, 2019
A simultaneous rigid scan and SAPT analysis 2 February 21, 2019
About user-defined basis set in PSI4 11 April 21, 2019
Weird Energy with DF-CCSD(T) on pre-built 1.2 binary 12 February 19, 2019