Calculating Excited Electronic States using MRCC

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4 years 2 months ago #138 by samstohme
Dear MRCC Developers and Users,

I have a little question regarding the calculation of the excited electronic states for an open-shell diatomic compound (NaYb molecule) using 2010 MOLPRO software. I am running the following code after the hf & multi calculation and the program fails to the calculate the excited states:

{mrcc,method=ccsdt,
Maxit,50,500;
occ,12,5,5,1;
core,4,2,2,0;
wf,21,1,1;state,1,3;}

e(i)= energy

table,dist,D_Lz_1_3,e
DIGITS,,8
enddo !==================================================
table,dist,D_Lz_1_3,e
DIGITS,,8


I tried to insert wf,21,1,1;state,1,3; to calculate the third doublet state in symmetry 1,
I tried to use the examples in the MOLPRO manual.
I inserted set,state=3,symmetry=1,spin=1 instead of state,1,3;
I also tried to use the EOM format number_of_state.symm but the results of the MRCC program always ends with the calculation of the first doublet state of symmetry one wf,21,1,1;state,1,1;

Kindly, find in the attachment the output file of the MRCC program.

Could anyone please advise me how can I request the excited electronic states in the MRCC program? What is the correct statement that must be used here? I deeply appreciate any support. Thank you so much for your time and consideration...

Best regards,
Samir
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4 years 2 months ago #139 by kallay
Dear Samir,
Please set eom_nstates=3 in the mrcc section of the molpro input.

Best regards,
Mihaly Kallay

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4 years 2 months ago #140 by samstohme
Dear Professor Dr. Mihály Kállay,

Thank you very much for your reply and consideration. I have inserted the eom_nstates=3 statement as an option before the directives in the MRCC program according to the MOLPRO manual:

MRCC,options
directives


as:

{mrcc,method=ccsdt,eom_nstates=3
Maxit,50,500;
occ,12,5,5,1;
core,4,2,2,0;
wf,21,1,1;}


I am still encountering calculation problems in the MRCC part. The program does not calculate the requested third doublet electronic state in symmetry 1. Kindly, find the new MRCC output in the attachment.

May you please Professor assist me how can I fix this problem? What is the problem that is preventing the MRCC program to calculate the excited electronic states?
Thank you once again for your time and consideration. I really appreciate your precious time dedicated for answering my query...

Samir

P.S: I have tried to insert the eom_nstates=3 statement outside the curly brackets of the MRCC program. I also tried to put the eom_nstates=3 after the wf,21,1,1; statement (just for checking), but the result of the values are the same as for the first doublet state for symmetry 1 (ground electronic state).
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4 years 2 months ago #141 by kallay
Dear Samir,
Something is probably wrong with the molpro interface. The quick solution is to specify the directory in the molpro input where mrcc is executed. To that end use the dir option in the mrcc section of the molpro input, e.g.:
{mrcc,method=ccsdt,dir='/scratch',
...}
After executing molpro all the files required by mrcc can be found in that directory. You should create an mrcc input file MINP including the keyword iface=molpro. Then you can set the number of excited states in the MINP file, see the mrcc manual.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: samstohme

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4 years 1 month ago #156 by samstohme
Dear Professor Dr. Mihály Kállay,

Thank you for your reply and consideration. This is our mrcc section in the molpro input file:

{mrcc,method=ccsdt,dir='/molpro/mrcc/',
Maxit,50,500;
occ,12,5,5,1;
core,4,2,2,0;
wf,21,1,1;}

e(i)= energy

table,dist,D_Lz_1_3,e
DIGITS,,8


As per your advise, I have created a minp file in the directory /molpro/mrcc called mrcc_state3.minp

cat mrcc_state3.minp

iface=molpro
eom_nstates=3

The molpro was able to interface and send the info to the MRCC but failed with fatal error in the mrcc execution, kindly find the section of MRCC in the output file in the attachment.

File Attachment:

File Name: NewOutput.txt
File Size:5 KB
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4 years 1 month ago #157 by kallay
Dear Samir,
Please note that the name of the mrcc input file is MINP.
The file should include at least the following keywords:

iface=molpro
nstates=3
calc=CCSDT

and the memory available to the program should also be specified (mem=...).

Best regards,
Mihaly Kallay

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