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Questions tagged [molpro]

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

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4 votes
0 answers
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An excited state for a molecule, Molpro, casscf

I tried my best to bring an iodine molecule to an excited state to investigate orbital 4.3 but all my atteps were not successful. So, here is the file in molpro for the groundstate ...
Tkt's user avatar
  • 41
5 votes
0 answers
75 views

Can PySCF generate FCIDUMPs in native MOLPRO format? [closed]

I am working on a C++ project that entails reading FCIDUMP files and feeding it into some post-HF calculation. For practical reasons, it is more preferable to stick with the native FCIDUMP format of ...
Izzy Vang's user avatar
1 vote
0 answers
52 views

Confinement of atoms and molecules [closed]

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 ...
Kasturi Baluja's user avatar
7 votes
2 answers
354 views

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 ...
Fatma's user avatar
  • 71
5 votes
1 answer
197 views

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 ...
wolfram's user avatar
  • 151
3 votes
1 answer
98 views

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 ...
ZHIBO LIU's user avatar
5 votes
2 answers
283 views

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 ...
Jannis Erhard's user avatar
5 votes
0 answers
111 views

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 ...
ZHIBO LIU's user avatar
4 votes
0 answers
110 views

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, ...
Izzy Vang's user avatar
10 votes
1 answer
112 views

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}...
jayjay's user avatar
  • 201
4 votes
0 answers
117 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 ...
stack-delay's user avatar
5 votes
1 answer
195 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 ...
stack-delay's user avatar
8 votes
1 answer
114 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 ...
stack-delay's user avatar
9 votes
2 answers
725 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 ...
stack-delay's user avatar
8 votes
1 answer
180 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 ...
tmph's user avatar
  • 741
10 votes
1 answer
562 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, ...
ABCCHEM's user avatar
  • 103
11 votes
2 answers
1k 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 ...
Paulie Bao's user avatar
  • 3,973
9 votes
1 answer
818 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 ...
Protima Rani Paul's user avatar
10 votes
1 answer
394 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 ...
Alex L.'s user avatar
  • 103
16 votes
3 answers
1k 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 ...
Cody Aldaz's user avatar
  • 8,017
17 votes
2 answers
958 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 ...
Eugene Chybisov's user avatar
9 votes
1 answer
225 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: ...
Cody Aldaz's user avatar
  • 8,017
19 votes
2 answers
393 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 ...
Matthew W. Noble's user avatar
17 votes
1 answer
300 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. ...
Yingzhou Li's user avatar
  • 1,086