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Topic Replies Activity
Cube file from arbitrary density matrix 3 April 25, 2019
Num_frozen_uocc not picked up by Python API 3 April 24, 2019
B3LYP geoopt crash 5 April 24, 2019
Problem when passing a reference wavefunction to DF-CCSD in the' fnocc' module 7 April 19, 2019
PSIO Error during ADC(2) 4 April 15, 2019
Is there a way to calculate transition dipole moments between excited states? 3 June 8, 2019
Numpy.ufunc size change warning 3 May 26, 2019
Is CCSD threading broken in 1.1? 19 May 23, 2019
Convergence issues for DFT 7 March 22, 2019
wfn.form_H() errors 3 March 22, 2019
RI-MP2/def2-tzvppd convergence issue for calculations with iodide 29 May 19, 2019
Problems with Wavefunction object and fchk() interface 16 March 20, 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 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