CC2 Geometry Optimization problem

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
rktn3
Posts: 2
Joined: 20 Mar 2015, 18:02
First name(s): Stephen
Last name(s): Shiring
Affiliation: Georgia Institute of Technology
Country: United States

CC2 Geometry Optimization problem

Post by rktn3 » 20 Mar 2015, 19:00

Hello all --

This is my first time using DALTON. I am trying to run a geometry optimization at the CC2/def2-tzvp level then do a frequency calculation/analysis on the optimized geometry. I can get DALTON to run but at some point during the CC2 routine I run into this error:

From the server-side output file:

Code: Select all

 MPI node no.:     0
 Reason: CC_DERIV: error while reading 1DHAM001 integrals.


 Node      0:  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
 CC_DERIV: error while reading 1DHAM001 integrals.
100
{snip}
Output from 'grep -n ERROR' :
1314:  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
----------------------------------------------------------
3 WARNINGS have been issued by Dalton,
output from 'grep -n -i WARNING'  (max 10 warnings):
1310:WARNING: property LABEL 1DHAM001 not found on file AOPROPER.
1311:WARNING: IERR =    1
1312:WARNING: no integrals read.
and from the DALTON .out file:

Code: Select all

*******************************************************************
 *                                                                 *
 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE  >>>>>>>>>>>>>*
 *                                                                 *
 *******************************************************************



                         +-------------------------------+
                         ! Coupled Cluster model is: CC2 !
                         +-------------------------------+

 Vector nr.  1 of type L0  and symmetry  1 was not found on file.
 CC_FOP> Norm of RHS vector:  2.798401858521828E-003


                      Solving for orbital relaxation vector
                      -------------------------------------


   Equations converged to residual less than:  0.000010
  

 *******************************************************************
 *                                                                 *
 *<<<<<<<<  OUTPUT FROM COUPLED CLUSTER GRADIENT SECTION  >>>>>>>>>*
 *                                                                 *
 *******************************************************************

WARNING: property LABEL 1DHAM001 not found on file AOPROPER.
WARNING: IERR =    1
WARNING: no integrals read.

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
     Date and time (Linux)  : Fri Mar 20 12:17:45 2015
     Host name              : n15                                     

 MPI node no.:     0
 Reason: CC_DERIV: error while reading 1DHAM001 integrals.

 >>>> Total CPU  time used in DALTON: 16 minutes 29 seconds
 >>>> Total wall time used in DALTON: 16 minutes 33 seconds


 QTRACE dump of internal trace stack

 ========================
      level    module
 ========================
          8    CC_GRAD0    
          7    CC_DRV      
          6    CC          
          5    GTGRAD      
          4    RUNOPT      
          3    OPTMIN      
          2    DALTON      
          1    DALTON main 
 ========================
And for reference here are my input files:

Code: Select all

**DALTON INPUT
.OPTIMIZE
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC2
**PROPERTIES
.VIBANA
**END OF DALTON INPUT

Code: Select all

BASIS
def2_tzvp
3C streptocyanine
geom optimization
AtomTypes=3 Charge=1
Charge=6.0 Atoms=3
C     0.0000000000        0.0000000000        0.6529080634
C     2.2388397725        0.0000000000       -0.6865220897
C    -2.2388397725        0.0000000000       -0.6865220897
Charge=7.0 Atoms=2
N     4.5178567423        0.0000000000        0.3173676492
N    -4.5178567423        0.0000000000        0.3173676492
Charge=1.0 Atoms=7
H     0.0000000000        0.0000000000        2.6929123009
H     2.1843673030        0.0000000000       -2.7289992335
H     6.0716485053        0.0000000000       -0.7794356111
H     4.7764268962        0.0000000000        2.2046791030
H    -2.1843673030        0.0000000000       -2.7289992335
H    -6.0716485053        0.0000000000       -0.7794356111
H    -4.7764268962        0.0000000000        2.2046791030

It seems to make it through a few cycles of CC calculations, according to the .out file, but I'm not sure if this error is occurring because I'm missing something in the .dal and .mol input files or if it's a problem with my computers running DALTON. Any help would be appreciated, thanks!

kennethruud
Posts: 263
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: CC2 Geometry Optimization problem

Post by kennethruud » 07 Apr 2015, 22:09

Hi!

I hope you have got some help, but just in case, the following should help (provides the necessary one-electron integrals) without it being a guarantee that the run will succeed in the end:

**DALTON INPUT
.OPTIMIZE
**INTEGRAL
.DEROVL
.DERHAM
.....

You may also want to check out the manual on how to numerical derivatives......


Best regards,

Kenneth

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

Re: CC2 Geometry Optimization problem

Post by sonco » 08 Apr 2015, 11:14

Hello,

there is an input example on page 163 of the dalton manual (2015) on the daltonprogram.org webpage.
Indeed, as Kenneth pointed out, your problem was the lack of specification of the
integrals needed (derivative overlap and Hamiltonian) in the *INTEGRALS section.
Note that the CC code will optimize the geometry by finding the stationary point at zero gradient, but it will not
perform an Hessian calculation to make the vibrational analysis (CC Hessians are not implemented).
So I don't think you can use directly VIBANA is the **PROPERTIES module.
Instead you should probably try the **NMDDRV path to vibrational analysis.

Regards
Sonia

rktn3
Posts: 2
Joined: 20 Mar 2015, 18:02
First name(s): Stephen
Last name(s): Shiring
Affiliation: Georgia Institute of Technology
Country: United States

Re: CC2 Geometry Optimization problem

Post by rktn3 » 08 Apr 2015, 13:53

Thanks for the replies, Ken and Sonia!

@Sonia, earlier in the week, after carefully reading the manual yet again, I did realize that CC will not calculate vibrational frequencies using **PROPERTIES. I'll read up on the **NMDDRV keyword, thanks.

Post Reply

Who is online

Users browsing this forum: No registered users and 7 guests