Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Data not defined: Dipole moment

Hello Ignacio and users,

I did a GUGA calculation:
----

&GATEWAY
XBAS = 6-31G**
ZMAT
B1 
B2 1 1.3
B3 1 1.3 2 60.0
END OF ZMAT
TITLE = optimization of B2 at GUGA CAS(5,5)/6-31G**

>>> export Molcas_maxiter = 150
>>> DO WHILE
&SEWARD
&GUGA
Spin 
 2
INACTIVE 
 4,1,1,0
ACTIVE 
 4,1,1,0
 Electrons = 5
CIAll = 1 
&SLAPAF
 Internal Coordinates
 r1 = Bond B1 B2
 r2 = Bond B1 B3
 a = Angle B1 B2 B3
Vary
 r1
 r2
 a
End of Internal
PRFC

>>> ENDDO

&MCKINLEY

----
PART OF THE OUPUT:
---

                                                                       ###
 ###    Location: get_dArray                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined: Dipole moment                                      ###
 ###

---                                         
I see no mistake in my input. Maybe at $GUGA, where I used the C2v subgroup of  D3h and wrote the wrong lines ? My the input is above: Inactive: 4 1 1 0... Does the program, during an optimization, correctly identify the group and it is better to use "group = C1" ? I wanted to stay at the D3h-C2v Group.
Please give me an hint, what is still wrong.

Thank you !

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,088

Re: Data not defined: Dipole moment

GUGA by itself does not compute any energy or property, you cannot use it for optimizations. Maybe you want to use GUGACI, or run MRCI after GUGA?