"*CCFOP .DIPMOM" and "*CCEXGR .DIPOLE" can not be combined

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lyzhao
Posts: 74
Joined: 11 Nov 2013, 00:36
First name(s): Youzhao
Last name(s): Lan
Affiliation: Institute of Physical Chemistry
Country: China

"*CCFOP .DIPMOM" and "*CCEXGR .DIPOLE" can not be combined

Post by lyzhao » 06 Jun 2014, 14:25

Dear all,
I run a calculation for the dipole moment of both ground and excited states
and find that "*CCFOP .DIPMOM" and "*CCEXGR .DIPOLE" can not always be combined for CC* model.
For CCS model, "*CCFOP .DIPMOM" can be combined with "*CCEXGR .DIPOLE". see H2O_CCS.out
For CCSD model, this combination yields the "NaN" output for the dipole moment of the excited states. see H2O_CCSD_NaN.out
while for CCSD model, "*CCEXGR .DIPOLE" NOT combined with "*CCFOP .DIPMOM" works fine. see H2O_CCSD_NOground.out

Best regards.
Lan
Attachments
H2O_CCSD_NOground.out
(100.94 KiB) Downloaded 321 times
H2O_CCSD_NaN.out
(103.74 KiB) Downloaded 284 times
H2O_CCS.out
(87.11 KiB) Downloaded 345 times

lyzhao
Posts: 74
Joined: 11 Nov 2013, 00:36
First name(s): Youzhao
Last name(s): Lan
Affiliation: Institute of Physical Chemistry
Country: China

Re: "*CCFOP .DIPMOM" and "*CCEXGR .DIPOLE" can not be combin

Post by lyzhao » 11 Jun 2014, 15:06

I just checked. This issue seems to be fixed in the 2013.3patch release.

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