SOPPA ECD

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RikaK
Posts: 11
Joined: 09 Jun 2014, 03:40
First name(s): Rika
Last name(s): Kobayashi
Affiliation: Australian National University
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SOPPA ECD

Post by RikaK » 03 Jun 2016, 03:42

Hello,
I have been reading the SOPPA NMR thread with interest as I finally managed to push through my .SOPPA(CC2) calculation, after several memory fails, with 48 GB memory only to hit the SEVERE ERROR:
Incompatible input. ECD cannot be calculated with SOPPA
However, the Dalton manual (p95 under section 10.3 Electronic circular dichroism (ECD)) states:
"For a SOPPA, SOPPA(CC2) or SOPPA(CCSD) calculation of rotatory strengths...." etc etc
Is it possible to calculate ECD with SOPPA?
(Note: we have DFT ECD numbers that need a second opinion. So far tried Dalton MCSCF ECD - being forced to run in serial is taking forever - killed at 200 hrs with no output past QC-HF. PSI4 CC2 is also taking a long time > 80 hrs and memory (50Gb) and killed running over 1TB disk. Didn't expect it to be an unfeasible system because the DFT is done in 17 mins).
Rika

sauer
Posts: 45
Joined: 27 Aug 2013, 16:37
First name(s): Stephan P. A.
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Affiliation: Department of Chemistry, University of Copenhagen
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Re: SOPPA ECD

Post by sauer » 03 Jun 2016, 15:08

Dear Rika,

I thought that it would work, but I cannot be sure, that someone turned it off for the last release. Could you run a simple test system: water with an STO-3G basis set and send me the output file. I will have a look at it then.

Best wishes
Stephan

RikaK
Posts: 11
Joined: 09 Jun 2014, 03:40
First name(s): Rika
Last name(s): Kobayashi
Affiliation: Australian National University
Country: Australia

Re: SOPPA ECD

Post by RikaK » 03 Jun 2016, 23:28

Hi Stephan,
Attached is the Dalton ECD test example (prop_ecd) SOPPAfied.
Cheers,
Rika
Attachments
prop_ecd_C2H4_intgrl_sym.out
(49.01 KiB) Downloaded 290 times

xiongyan21
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Joined: 24 Sep 2014, 08:36
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: SOPPA ECD

Post by xiongyan21 » 04 Jun 2016, 08:09

I changed the keyword into SOPPA(CCSD) and also got the following message: Incompatible input. ECD cannot be calculated with SOPPA.
The original prop_ecd test does not use cc, and there is no problem for it to finish

...
@ Oscillator and Scalar Rotational Strengths
------------------------------------------

@ Units: 10**(-40) (esu**2)*(cm**2) (rotational strength)
@ dimensionless (oscillator strength)

@ Symm. Mode Frequency Oscillator-strength Rotational-strength
@ ex.st. No. (eV) velocity length velocity length London
@ ==========================================================================
@ 1 1 6.8496 0.0826 0.0754 -51.307 -49.017 -52.170
...

Interatomic separations (in Angstrom):
--------------------------------------

C#1 _1 C#1 _2 H#1 _1 H#1 _2 H#3 _1 H#3 _2
------ ------ ------ ------ ------ ------
C#1 _1: 0.000000
...

Max interatomic separation is 3.1034 Angstrom ( 5.8645 Bohr)
between atoms 6 and 5, "H#3 _2" and "H#3 _1".

Min HX interatomic separation is 1.0900 Angstrom ( 2.0598 Bohr)

Min YX interatomic separation is 1.3320 Angstrom ( 2.5171 Bohr)


Bond distances (Angstrom):
--------------------------

atom 1 atom 2 distance
------ ------ --------
bond distance: C#1 _2 C#1 _1 1.332000
...


Bond angles (degrees):
----------------------

atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: C#1 _2 C#1 _1 H#1 _1 118.900
...




CPU time statistics for ABACUS
------------------------------




Total CPU time used in ABACUS: 0.71 seconds
Total wall time used in ABACUS: 0.75 seconds


.-------------------------------------------.
| End of Static Property Section (ABACUS) - |
`-------------------------------------------'

Total CPU time used in DALTON: 0.87 seconds
Total wall time used in DALTON: 0.96 seconds


Date and time (Darwin) : Sun Jun 5 11:37:15 2016
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RikaK
Posts: 11
Joined: 09 Jun 2014, 03:40
First name(s): Rika
Last name(s): Kobayashi
Affiliation: Australian National University
Country: Australia

Re: SOPPA ECD

Post by RikaK » 13 Jul 2016, 05:06

I thought that it would work, but I cannot be sure, that someone turned it off for the last release.
Hi Stephan,
Ran the same through Dalton 2016.2 and still:
Incompatible input. ECD cannot be calculated with SOPPA
Any further news on availability?
Mvh,
Rika

sauer
Posts: 45
Joined: 27 Aug 2013, 16:37
First name(s): Stephan P. A.
Last name(s): Sauer
Affiliation: Department of Chemistry, University of Copenhagen
Country: Denmark
Contact:

Re: SOPPA ECD

Post by sauer » 13 Jul 2016, 10:24

Hi Rika,

sorry for that. I forgot to ask one of my students to change this. Besides I was not aware of the fact, that Hans Jørgen would publish an update.

Anyway, it is easy to fix. You have to edit abacus/abadrv.F. Around line 1852 you will find
IF (OECD) THEN
WRITE(LUPRI,'(A)') ' Incompatible input. OECD '//
& 'cannot be calculated with SOPPA'
IERR = IERR + 1
END IF
IF (ECD) THEN
WRITE(LUPRI,'(A)') ' Incompatible input. ECD '//
& 'cannot be calculated with SOPPA'
IERR = IERR + 1
END IF

Just remove these statements.
BUT you have to be aware of the fact that, there are no London orbitals with SOPPA. Therefore, it would probably good to turn this off. So you could replace the lines above by:
IF (OECD) THEN
WRITE(LUPRI,'(A)') ' OECD and SOPPA only without London orbitals'
NOLOND = .TRUE.
END IF
IF (ECD) THEN
WRITE(LUPRI,'(A)') ' ECD and SOPPA only without London orbitals'
NOLOND = .TRUE.
END IF

This should allow you to run these calculations.
Best wishes
Stephan

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