Questions tagged [molpro]
For questions about (or involving) the MOLPRO electronic-structure package.
22
questions
19
votes
2
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384
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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 ...
- 291
17
votes
2
answers
845
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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 ...
- 407
17
votes
1
answer
271
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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.
...
- 1,076
16
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3
answers
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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 ...
- 7,957
11
votes
2
answers
973
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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 ...
- 3,813
10
votes
1
answer
360
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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 ...
- 103
10
votes
1
answer
106
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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}...
- 201
10
votes
1
answer
471
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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, ...
- 103
9
votes
1
answer
772
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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 ...
9
votes
1
answer
219
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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:
...
- 7,957
9
votes
2
answers
644
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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 ...
- 363
8
votes
1
answer
160
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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 ...
- 741
8
votes
1
answer
108
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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 ...
- 363
7
votes
2
answers
258
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Choosing an active space for CASSCF using Molpro
I am trying to determine the potential energy curves for a CH2Cl radical by varying the C-Cl distance. For that I use the CASSCF method In MOLPRO with the aug-cc-pVTZ basis set, I didn't get smooth ...
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5
votes
2
answers
238
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Interface between PySCF and Molpro
I am currently interested in using pySCF to generate density matrices (first order single particle density matrices) and then using them in Molpro. In principle, this should be possible if the matrix ...
- 489
5
votes
1
answer
160
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MOLPRO: is there an analogue of the Gaussian FCHK file?
With the Gaussian quantum chemistry program, I usually generate formatted checkpoint files (.fchk) that I then use to perform different atom-in-molecule analyses. I am currently facing the need of ...
- 151
5
votes
1
answer
161
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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 ...
- 363
5
votes
0
answers
92
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Compute the energy of carbon atom with Molpro [closed]
I have been learning some basics of molpro and quantum chemistry, however I am deeply confused now.
As a very simple example, I want to compute the energy of a carbon atom using D2h group
For its ...
- 81
4
votes
0
answers
83
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Setting a frozen core in Molpro
I am carrying out a project which involves obtaining the RHF result and the integrals for the chromium dimer (Cr2) under Ahlrichs' SV basis. In the literature against which we attempt to benchmark, ...
- 41
4
votes
0
answers
98
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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 ...
- 363
3
votes
1
answer
92
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Excited states of Lithium in MOLPRO
I am trying to run an exciation energy calculation for a lithium atom. Is there a way to force the initial HF calculation to follow a specific excited state configuration, i.e. to skip or leave some ...
- 81
1
vote
0
answers
49
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Confinement of atoms and molecules
I have started working on Molpro for casscf calculations on molecules. I need to calculate properties of the molecules say HCl under confinement by various spherical potentials. How can I impose ...
