Questions tagged [molpro]

For questions about (or involving) the MOLPRO electronic-structure package.

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16
votes
3answers
320 views

How to calculate homolytic bond dissociation energies?

An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a Hydrophosphination. The compounds include ...
10
votes
2answers
400 views

Analytic gradient for DLPNO-CCSD

Is there a formula for analytical gradients (for geometry optimization) for the DLPNO-CCSD method? I ask because I know that it is not implemented in ORCA. Maybe PNO-CCSD is implemented in MRCC or ...
10
votes
1answer
121 views

How to determine occupied and closed orbitals for a Molpro CASSCF calculation?

I am currently working with Molpro, to which I am completely new, trying to run some calculations on $\ce{PdO}$. From literature I have gathered that the ground state is given by $^3\Sigma^-$ state, ...
9
votes
1answer
408 views

Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?

In the recent publication: "Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds", the author claimed to have used ...