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%chk=D:\calculate\PdCl.chk
%mem=50MW
%nproc=1
#p opt ccsd genecp

PdCl

0 1
Pd                -2.08883136    0.10314142   -0.10417126
Cl                 0.18116864    0.10314142   -0.10417126
Cl                -4.35883136    0.10314142   -0.10417126

1 2 1.0 3 1.0
2
3

Pd 0
LanL2DZ
****

Cl 0
6-31G(d)
****

Pd 0
LanL2DZ
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lizongy

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by Woodeninsect at 2016-03-31 18:20:16
ÕâÑù¾ÍºÃÁË

%chk=D:\calculate\PdCl.chk
%mem=50MW
%nproc=1
#p opt ccsd genecp
¿ÕÐÐ
PdCl
¿ÕÐÐ
0 1
Pd                -2.08883136    0.10314142   -0.10417126
Cl                 0.1811 ...

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3Â¥2016-04-01 08:45:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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Woodeninsect

Òø³æ (ÕýʽдÊÖ)

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÕâÑù¾ÍºÃÁË

%chk=D:\calculate\PdCl.chk
%mem=50MW
%nproc=1
#p opt ccsd genecp
¿ÕÐÐ
PdCl
¿ÕÐÐ
0 1
Pd                -2.08883136    0.10314142   -0.10417126
Cl                 0.18116864    0.10314142   -0.10417126
Cl                -4.35883136    0.10314142   -0.10417126
¿ÕÐÐ
Pd 0
LanL2DZ
****
Cl 0
6-31G(d)
****
¿ÕÐÐ
Pd 0
LanL2DZ
¿ÕÐÐ
¿ÕÐÐ
2Â¥2016-03-31 18:20:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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