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Topic Replies Activity
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
Molden occupancies issue 6 April 28, 2019
Boys orbital localization 5 February 24, 2019
B3LYP segmentation fault 5 April 22, 2019
A simultaneous rigid scan and SAPT analysis 2 February 21, 2019
Weird Energy with DF-CCSD(T) on pre-built 1.2 binary 12 February 19, 2019
Atom Name Error 2 February 19, 2019
SAPT2+ Calculations on K+, Rb+, and Cs+ complexes 5 February 19, 2019
How can I change max iteration in energy method? 8 April 20, 2019
wB97X-V and wB97M-V setup 8 April 19, 2019
Continuum states 2 February 17, 2019
Memory leak in psi4.energy() 5 February 13, 2019
How can I get Couloumb integrals with Psi4? 13 April 13, 2019
CI calculation with orbitals from external source 1 February 5, 2019
Geometry optimization fails due to changing comp. point group 8 April 2, 2019
Losing symmetry on first step of geometry optimization 18 April 2, 2019
Creating molecule object in python fails 5 March 28, 2019
Confused about ROOTS_PER_IRREP 12 January 24, 2019
Can I get a CCSD(T) unrelaxed density matrix? 1 January 17, 2019