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
"*CCFOP .DIPMOM" and "*CCEXGR .DIPOLE" can not be combined
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- 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
- Attachments
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- H2O_CCSD_NOground.out
- (100.94 KiB) Downloaded 541 times
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- H2O_CCSD_NaN.out
- (103.74 KiB) Downloaded 504 times
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- H2O_CCS.out
- (87.11 KiB) Downloaded 523 times
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- 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
I just checked. This issue seems to be fixed in the 2013.3patch release.
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