Questions tagged [molpro]

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

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1 answer
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Correlation tables between irreps for f orbitals

I want to define occupied orbitals in terms of IRREPs for tungsten which has f orbitals. The highest possible point group for $\ce{WF2}$ in MOLPRO is $D_{2\mathrm h}...
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4 votes
0 answers
54 views

Calculating wave-function overlap in MOLPRO

Is it possible to somehow calculate the inner product (or overlap) between the electronic wave-functions of excited states in Molpro? What I want to do is to compare the electronic wave-functions that ...
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5 votes
1 answer
74 views

In Molpro, how to calculate the orbital angular momentum?

I wish to calculate the values of the orbital angular momentum of excited electronic states, using Molpro. So $\langle L_x \rangle$, $\langle L_y \rangle$, and $\langle L_z \rangle$. (Specifically for ...
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8 votes
1 answer
69 views

In Molpro, how do I get the two-electron operator for angular momentum from a CI calculation?

When I do a CASSCF calculation I can include the card expec2,lxx,lyy,lzz in order to calculate the two-electron operators (in the x, y, and z-directions) for ...
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9 votes
2 answers
219 views

How does MOLPRO choose active orbitals in a CASSCF calculation?

I am trying to calculate electronically excited states for the CO molecule, with the aug-cc-pVTZ basis set, and a CASSCF calculation. The documentation describes ...
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9 votes
1 answer
108 views

What do the parameters at the top of an FCIDUMP file mean?

A while ago I wrote a simple program that takes in an FCIDUMP file (generated by MOLRPO) and can determine matrix elements (or ...
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10 votes
1 answer
182 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, ...
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  • 103
11 votes
2 answers
529 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 ...
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9 votes
1 answer
510 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 ...
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10 votes
1 answer
229 views

How to interpret molden AO/MO coefficients?

A simple calculation with Molpro 2012 on H2 molecule in cc-pvtz basis produces a molden file with 28 molecular orbitals. Each MO is defined with 30 AO/MO coefficient, but the number of symmetric AOs ...
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  • 103
16 votes
3 answers
396 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 ...
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  • 7,754
17 votes
2 answers
323 views

Understanding the difference between Dunning and Karlsruhe basis sets

I have heard that TURBOMOLE works extremely fast (even compared to MOLPRO) with def2 basis sets, but is slow if Dunning basis sets are used. What is it about def2 basis sets that allows calculations ...
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9 votes
1 answer
154 views

Can MOLPRO (2012) calculate SA-CASSCF gradients with cc-pVDZ?

I have tried to calculate state-averaged gradients with MOLPRO using the default basis set cc-pvdz. However, I was met with the error message: ...
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  • 7,754
19 votes
2 answers
362 views

What significant matter modelling methods are implemented in commercial software, for which there is no freeware alternative?

There is an ever-growing list of freeware and open-source software for solid-state physics and quantum chemistry. But many commercial programs still thrive, even in 2020, and their cost can be in ...
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16 votes
1 answer
176 views

How are one-/two- particle reduced density matrices printed in mainstream programs?

The FCIDUMP format is widely used for the communication of one- and two- body integrals. I wonder what formats are used for 1-/2-RDMs, which are important in many basis rotation or compression tasks. ...
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