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Computational-chemistry
New post in Computational-chemistry
How can i convert .gjf or .chk file to .wfn file?
July 26th, 2022
computational-chemistry
Gaussian syntax error on the input line
August 21st, 2022
computational-chemistry
software
Why is cyclopropane planar?
July 23rd, 2022
computational-chemistry
organic-chemistry
stability
How to calculate the energy of a single proton?
August 1st, 2022
computational-chemistry
quantum-chemistry
physical-chemistry
density-functional-theory
Constrain bond angle In Gaussian molecular structure optimization
August 1st, 2022
computational-chemistry
molecular-structure
Computational Chemistry (Ab Initio), what should I study?
August 1st, 2022
computational-chemistry
How expensive are Hartree Fock calculations?
August 1st, 2022
computational-chemistry
Calculating singlet-triplet gap and open-shell singlet character
October 18th, 2020
density-functional-theory
software
td-dft
computational-chemistry
Diffuse functions for Ahlrichs/Karlsruhe basis sets in Gaussian?
August 1st, 2022
computational-chemistry
Alternative software for processing Molden files?
August 1st, 2022
computational-chemistry
Computing accurate vibrational and rotational contributions to the free energy of transition states and loosely bound complexes
August 1st, 2022
computational-chemistry
physical-chemistry
statistical-mechanics
Converting a PDB file to XYZ file
August 1st, 2022
computational-chemistry
software
Z-Matrix Generator for Gaussian
February 14th, 2020
computational-chemistry
Configuration Interaction matrix composition from electronic configurations
December 29th, 2020
computational-chemistry
electronic-configuration
theoretical-chemistry
How to set the memory for the Gaussian 09 cubegen utility?
June 28th, 2020
software
computational-chemistry
Hartree product and the Slater determinant
November 9th, 2020
density-functional-theory
theoretical-chemistry
computational-chemistry
How to use dispersion correction with TPSSh in Gaussian 16?
August 1st, 2022
computational-chemistry
dispersion-correction
density-functional-theory
software
Does SCF energy mean same as HF energy?
August 1st, 2022
software
computational-chemistry
How to calculate the enthalpy of reaction using Gaussian 09?
August 1st, 2022
enthalpy
computational-chemistry
Negative LUMO Energy
August 1st, 2022
computational-chemistry
orbitals
Why is the CASSCF method multi-configurational, while the CI method is not?
August 1st, 2022
multi-reference
quantum-chemistry
computational-chemistry
How to convert an XYZ file to Z-matrix?
June 23rd, 2020
cheminformatics
computational-chemistry
software
Gaussian Error: The Name of the Center is Too Long
August 1st, 2022
computational-chemistry
Raman spectra in Gaussian
August 1st, 2022
quantum-chemistry
computational-chemistry
software
raman
How to sloppy freeze a dihedral angle within a range in a Gaussian modredundant optimization?
September 26th, 2020
computational-chemistry
quantum-chemistry
Bond energies database
January 28th, 2020
computational-chemistry
Size consistency in computational chemisty methods
January 18th, 2021
computational-chemistry
quantum-chemistry
theoretical-chemistry
electronic-configuration
Partial Atomic Charge in GAMESS
August 1st, 2022
molecules
computational-chemistry
density-functional-theory
theoretical-chemistry
What is the rotational symmetry number used to calculate the rotational entropy from an ORCA frequency calculation?
August 1st, 2022
computational-chemistry
symmetry
software
Conversion of Z-matrix to Cartesian coordinates
August 1st, 2022
computational-chemistry
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