molpro-user

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This group is intended to provide a forum for open discussion on all aspects of installing and using the MOLPRO quantum chemistry package. It is intended as the primary means of disseminating hints and tips on how to use Molpro effectively. It is not a means of raising queries directly with the authors of the program. For clearly demonstrable program errors, reports should be emailed to molpro@molpro.net. however, 'how-to' questions sent there will probably be redirected back to this forum.

The old molpro-user archives can be found here.

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Elizabeth Aubin, Eric Brown2

6:00 AM

Error with Molpro Calculation

I did some tinkering with this, and I discovered that it is a nearly-linear molecule. It is also a

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Error with Molpro Calculation

I did some tinkering with this, and I discovered that it is a nearly-linear molecule. It is also a

6:00 AM

Sujan Mandal, Eric Brown2

4:47 AM

natural orbital energy and occupation are not getting printed in proper order

It looks like they are ordered within a group (though I'm not sure what the group is). An obvious

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natural orbital energy and occupation are not getting printed in proper order

It looks like they are ordered within a group (though I'm not sure what the group is). An obvious

4:47 AM

Oct 6

Re: Normal mode frequency

Dear Rania: My apologies, you did put your code in your question, and I think my viewer cut it off! I

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Re: Normal mode frequency

Dear Rania: My apologies, you did put your code in your question, and I think my viewer cut it off! I

Oct 6

tibo...@gmail.com2

Oct 3

Converging difficult CCSD-F12c iterations

Dear Vitaly, Thank you for suggesting even tighter integration thresholds. Unfortunately I have now

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Converging difficult CCSD-F12c iterations

Dear Vitaly, Thank you for suggesting even tighter integration thresholds. Unfortunately I have now

Oct 3

tibo...@gmail.com

Sep 26

Undocumented limit for the CCSD DIIS dimension?

Dear Molpro developers, Recently I have been experimenting with various options that affect CCSD

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Undocumented limit for the CCSD DIIS dimension?

Dear Molpro developers, Recently I have been experimenting with various options that affect CCSD

Sep 26

Matthew Graneri, … Rika Kobayashi5

Sep 25

Old versions of the manual

Hello again! I remember talking to you about the Orca implementation on NCI. I thought my account had

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Old versions of the manual

Hello again! I remember talking to you about the Orca implementation on NCI. I thought my account had

Sep 25

Sep 22

How to obtain the gradients of background charges using CCSD(T)-F12/aVTZ

Dear molpro users and developers, I am trying to perform CCSD(T)-F12/aVTZ calculations of molecules

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How to obtain the gradients of background charges using CCSD(T)-F12/aVTZ

Dear molpro users and developers, I am trying to perform CCSD(T)-F12/aVTZ calculations of molecules

Sep 22

Sep 12

Potential energy scan

I am new to molpro. I have a molecular ion AB^{2+}. I want to scan along A+ and B+ for ground state

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Potential energy scan

I am new to molpro. I have a molecular ion AB^{2+}. I want to scan along A+ and B+ for ground state

Sep 12

john....@nuigalway.ie, Andy May2

Sep 11

Wavefunction directory

Dear John, I would guess one of TMPDIR or SCRATCH environment variables is set to this. You can use -

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Wavefunction directory

Dear John, I would guess one of TMPDIR or SCRATCH environment variables is set to this. You can use -

Sep 11

Jacky LIEVIN, Andy May2

Sep 10

Dear Jacky, You can use the option --all-outputs which will save output and log files from each

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Dear Jacky, You can use the option --all-outputs which will save output and log files from each

Sep 10

Aristotle Papakondylis, Andy May2

Sep 6

A little problem with Molpro 2024.2

Dear Aristotle, That's right, for the past few years we were building our binaries on CentOS 7

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A little problem with Molpro 2024.2

Dear Aristotle, That's right, for the past few years we were building our binaries on CentOS 7

Sep 6

Sep 4

1-RDM and 2-RDM

Dear all: If it's possible to get 1-RDM and 2-RDM matrix from CASSCF computations, and how to do

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1-RDM and 2-RDM

Dear all: If it's possible to get 1-RDM and 2-RDM matrix from CASSCF computations, and how to do

Sep 4

Ádám Horváth

Sep 4

Open shell singlet local-CC

Dear All, I am in a chase (for a long time actually) for a software that has a local-CC

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Open shell singlet local-CC

Dear All, I am in a chase (for a long time actually) for a software that has a local-CC

Sep 4

Sep 3

Problems regarding printing ONE-PARTICLE TRANSITION DENSITY MATRIX and ONE-PARTICLE DENSITY MATRIX

Dear Molpro users, In the CASSCF calculation for water, I was trying to print the ' ONE-PARTICLE

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Problems regarding printing ONE-PARTICLE TRANSITION DENSITY MATRIX and ONE-PARTICLE DENSITY MATRIX

Dear Molpro users, In the CASSCF calculation for water, I was trying to print the ' ONE-PARTICLE

Sep 3

Calvin Pieters, Peter Knowles2

Aug 22

Insufficient memory to allocate a new array

In the CASSCF code, a number of vectors of the length of the CI expansion are created. In this case,

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Insufficient memory to allocate a new array

In the CASSCF code, a number of vectors of the length of the CI expansion are created. In this case,

Aug 22

Aug 20

Open Shell systems and CCSD(T)

Hello Everyone, I'm new to this group and excited to connect with such a brilliant community of

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Open Shell systems and CCSD(T)

Hello Everyone, I'm new to this group and excited to connect with such a brilliant community of

Aug 20

Aug 7

Meaning of "Reference energy" in MRCI

Dear Molpro experts, Among the results of MRCI is a table of energies like this: Reference energy -

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Meaning of "Reference energy" in MRCI

Dear Molpro experts, Among the results of MRCI is a table of energies like this: Reference energy -

Aug 7

Dibyendu Sardar, … Irikura, Karl K. Dr. (Fed)3

Aug 6

RCCSD(T) vs UCCSD(T)

Hi Dibyendu, That system looks tricky. The ionization energies are K = 4.34 eV and CaH = 5.86 eV.

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RCCSD(T) vs UCCSD(T)

Hi Dibyendu, That system looks tricky. The ionization energies are K = 4.34 eV and CaH = 5.86 eV.

Aug 6

Aug 5

Stop overwrite of file 2 dump

Dear Molpro users, I'm wondering if there's a way to read a file 2 wavefunction in new

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Stop overwrite of file 2 dump

Dear Molpro users, I'm wondering if there's a way to read a file 2 wavefunction in new

Aug 5

Rahul Dev Chakraborty, Tatiana Korona3

Jul 31

XCCSD density matrix

Dear Prof. Korona, Thank you very much for sharing the input file. Regards, Rahul On Tuesday, July 30

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XCCSD density matrix

Dear Prof. Korona, Thank you very much for sharing the input file. Regards, Rahul On Tuesday, July 30

Jul 31

Jul 31

Transition Dipole Matrix Elements in MRCI with spin-orbit coupling

Dear Molpro expert users, Hi, everyone. I have performed MRCI calculations including spin-orbit

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Transition Dipole Matrix Elements in MRCI with spin-orbit coupling

Dear Molpro expert users, Hi, everyone. I have performed MRCI calculations including spin-orbit

Jul 31

Alex Izvorski, Klaus Doll2

Jul 26

Periodic calculations and k-points

Dear Alex, PBC is not available in general. Though there is no error message, the keyword PBC in the

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Periodic calculations and k-points

Dear Alex, PBC is not available in general. Though there is no error message, the keyword PBC in the

Jul 26

Jul 25

UCCSD not converging

Hi! I am trying to optimize a reaction complex at UCCSD(t)-F12b/cc-pvdz-F12 level of theory. The

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UCCSD not converging

Hi! I am trying to optimize a reaction complex at UCCSD(t)-F12b/cc-pvdz-F12 level of theory. The

Jul 25

Jul 25

dipole moments at the end of MRCI output

Dear Molpro users, I want to confirm one thing. I performed a MRCI calculation with the following

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dipole moments at the end of MRCI output

Dear Molpro users, I want to confirm one thing. I performed a MRCI calculation with the following

Jul 25

Jul 16

save and read wavefunction in MRCIC calculations

Is there a way to save partially converged wave function after each iteration of MRCIC calculations

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save and read wavefunction in MRCIC calculations

Is there a way to save partially converged wave function after each iteration of MRCIC calculations

Jul 16

Bradley Welch, Andy May2

Jul 11

Warning from CCSD(T) gradient/freq computations

Dear Bradley, Please just ignore the message, it was reported previously and has been fixed (issue

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Warning from CCSD(T) gradient/freq computations

Dear Bradley, Please just ignore the message, it was reported previously and has been fixed (issue

Jul 11

John Low, Andy May2

Jul 10

My configuration fails while building dft4d.

Dear John, If this is really an openmp issue you could verify that by configuring with --disable-

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My configuration fails while building dft4d.

Dear John, If this is really an openmp issue you could verify that by configuring with --disable-

Jul 10

Karl Irikura, Alexander MITRUSHCHENKOV2

Jul 9

"Fock matrix approximation error" in spin-orbit CI

Hi, The title error message is misleading, it is not an error but instead the deviation due to

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"Fock matrix approximation error" in spin-orbit CI

Hi, The title error message is misleading, it is not an error but instead the deviation due to

Jul 9

Rob Lavroff, Grant Hill4

Jul 5

DF-CCSD(T) can't find my USERDEF basis set

Hi Grant and all, two updates I wanted to give are 1) If I do exactly the same input but with df-mp2

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DF-CCSD(T) can't find my USERDEF basis set

Hi Grant and all, two updates I wanted to give are 1) If I do exactly the same input but with df-mp2

Jul 5

Pamela Araneda, … Tatiana Korona5

Jul 4

reference wavefunction for UCCSD(t)

Hi! Cheers for this discussion and clarification, computations are running well and hope to converge

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reference wavefunction for UCCSD(t)

Hi! Cheers for this discussion and clarification, computations are running well and hope to converge

Jul 4

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